<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:04 UTC</creation_date>
  <update_date>2020-09-17 15:30:48 UTC</update_date>
  <accession>FDB012241</accession>
  <name>1-Propylamine</name>
  <description>1-Propylamine, also known as 1-aminopropane or propylamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 1-Propylamine is a weak base and a colorless volatile liquid with an ammoniacal taste. 1-Propylamine is found in higher concentrations in yellow bell peppers, red bell peppers, and pepper (Capsicum annuum) and in lower concentrations in orange bell peppers and green bell peppers. 1-Propylamine has also been detected in common grapes and wild celeries. This could make 1-propylamine a potential biomarker for the consumption of these foods. Propyl amine hydrochloride can be prepared by reacting 1-propanol with ammonium chloride at high temperature and pressure using a Lewis acid catalyst such as ferric chloride.</description>
  <synonyms>
    <synonym>(C10-C16) Alkylalkoxypropyleneamine</synonym>
    <synonym>(C10-C16)Alkylalkoxypropyleneamine</synonym>
    <synonym>(C12-C18) Alkylalkoxypropyleneamine</synonym>
    <synonym>(C12-C18)Alkyl alkoxypropylene amine</synonym>
    <synonym>(C14-C18)Alkylalkoxypropyleneamine</synonym>
    <synonym>(C16-C22)Alkyl alkoxypropyleneamine</synonym>
    <synonym>(C6-C12) Alkylalkoxypropyleneamine</synonym>
    <synonym>(C6-C12)Alkylalkoxypropyleneamine</synonym>
    <synonym>1-Aminopropane</synonym>
    <synonym>1-Propanamine</synonym>
    <synonym>1-Propanamine, 3-(C10-16-alkyloxy) derivs.</synonym>
    <synonym>1-Propanamine, 3-(C12-18-alkyloxy) derivs.</synonym>
    <synonym>1-Propanamine, 3-(C14-18-alkyloxy) derivs.</synonym>
    <synonym>1-Propanamine, 3-(C16-22-alkyloxy) derivs.</synonym>
    <synonym>1-Propanamine, 3-(C6-12-alkyloxy) derivs.</synonym>
    <synonym>3-AMINOPROPYL</synonym>
    <synonym>AYE</synonym>
    <synonym>Mono-n-propylamine</synonym>
    <synonym>Monopropylamine</synonym>
    <synonym>n-C3H7NH2</synonym>
    <synonym>N-propyl amine</synonym>
    <synonym>N-propylamine</synonym>
    <synonym>propan-1-amine</synonym>
    <synonym>Propanamine</synonym>
    <synonym>Propanamine, 9CI</synonym>
    <synonym>Propyl amines</synonym>
    <synonym>Propylamine</synonym>
    <synonym>Propylamine [UN1277] [Flammable liquid]</synonym>
  </synonyms>
  <chemical_formula>C3H9N</chemical_formula>
  <average_molecular_weight>59.1103</average_molecular_weight>
  <monisotopic_moleculate_weight>59.073499293</monisotopic_moleculate_weight>
  <iupac_name>propan-1-amine</iupac_name>
  <traditional_iupac>propylamine</traditional_iupac>
  <cas_registry_number>107-10-8</cas_registry_number>
  <smiles>CCCN</smiles>
  <inchi>InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3</inchi>
  <inchikey>WGYKZJWCGVVSQN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.</description>
    <direct_parent>Monoalkylamines</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>a small molecule</external_descriptor>
      <external_descriptor>alkylamines</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.33e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Fp -83°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>10.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propan-1-amine</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>59.1103</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>59.073499293</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCN</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C3H9N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WGYKZJWCGVVSQN-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>19.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>7.68</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3778</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4037</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1612</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>18213</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26796</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29663</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>30651</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101504</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101505</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101506</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>131005</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>138739</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6395</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6396</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6397</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11204</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11205</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>11206</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>17876</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>17877</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>17878</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2380011</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2380012</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2380013</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2559072</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2559073</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2559074</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB34006</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>39870</chebi_id>
  <biocyc_id/>
  <het_id>3CN</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce321fca38&gt;</reference>
    <reference>#&lt;Reference:0x000055ce321fc7b8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Beer</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.085</average_value>
      <max_value>0.085</max_value>
      <min_value>0.085</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Common grape</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Vitis vinifera</name_scientific>
      <ncbi_taxonomy_id>29760</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Green bell pepper</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Capsicum annuum</name_scientific>
      <ncbi_taxonomy_id>4072</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Orange bell pepper</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Capsicum annuum</name_scientific>
      <ncbi_taxonomy_id>4072</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Pepper</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Capsicum annuum</name_scientific>
      <ncbi_taxonomy_id>4072</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Red bell pepper</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Capsicum annuum</name_scientific>
      <ncbi_taxonomy_id>4072</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Wild celery</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Apium graveolens</name_scientific>
      <ncbi_taxonomy_id>4045</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Yellow bell pepper</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Capsicum annuum</name_scientific>
      <ncbi_taxonomy_id>4072</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>ammoniacal</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
