<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:07:03 UTC</creation_date>
  <update_date>2025-11-18 23:01:20 UTC</update_date>
  <accession>FDB006242</accession>
  <name>Propanolamine</name>
  <description>Propanolamine, also known as 3-amino-1-propanol, is a member of the class of compounds known as 1,3-aminoalcohols. 1,3-aminoalcohols are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Propanolamine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Propanolamine can be found in french plantain, which makes propanolamine a potential biomarker for the consumption of this food product. Propanolamines include: Acebutolol Atenolol Betaxolol Bisoprolol Metoprolol Nadolol Penbutolol Phenylpropanolamine Pindolol Practolol Propranolol Ritodrine Timolol .</description>
  <synonyms>
    <synonym>&amp;beta;-alaninol</synonym>
    <synonym>&amp;laquo;gamma&amp;raquo;-aminopropanol</synonym>
    <synonym>1-Amino-3-hydroxypropane</synonym>
    <synonym>1-Amino-3-propanol</synonym>
    <synonym>1-Propanol, 3-amino-</synonym>
    <synonym>1,3-Propanolamine</synonym>
    <synonym>2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide</synonym>
    <synonym>3-Amino-1-propanol</synonym>
    <synonym>3-Aminopropan-1-ol</synonym>
    <synonym>3-Aminopropanol</synonym>
    <synonym>3-Aminopropyl alcohol</synonym>
    <synonym>3-Hydroxy-1-propylamine</synonym>
    <synonym>3-Hydroxypropylamine</synonym>
    <synonym>3-Propanolamine</synonym>
    <synonym>Beta-alaninol</synonym>
    <synonym>Gamma-aminopropanol</synonym>
    <synonym>gamma-Hydroxy-1-propylamine</synonym>
    <synonym>Ilopan</synonym>
    <synonym>Motilyn</synonym>
    <synonym>N-pantoyl-propanolamine</synonym>
    <synonym>N-propanolamine</synonym>
    <synonym>Panthoderm</synonym>
    <synonym>Pantothenol</synonym>
    <synonym>Pantothenyl alcohol</synonym>
    <synonym>Provitamin b</synonym>
    <synonym>Synapan</synonym>
    <synonym>Thenalton</synonym>
    <synonym>Zentinic</synonym>
  </synonyms>
  <chemical_formula>C3H9NO</chemical_formula>
  <average_molecular_weight>75.1097</average_molecular_weight>
  <monisotopic_moleculate_weight>75.068413915</monisotopic_moleculate_weight>
  <iupac_name>3-aminopropan-1-ol</iupac_name>
  <traditional_iupac>propanolamine</traditional_iupac>
  <cas_registry_number>16485-10-2</cas_registry_number>
  <smiles>NCCCO</smiles>
  <inchi>InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2</inchi>
  <inchikey>WUGQZFFCHPXWKQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.</description>
    <direct_parent>1,3-aminoalcohols</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>Monoalkylamines</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,3-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Primary aliphatic amine</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.97</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.94e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>11 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>15.93</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>9.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-aminopropan-1-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>75.1097</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>75.068413915</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>NCCCO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C3H9NO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WUGQZFFCHPXWKQ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>46.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>21.08</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>8.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</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::MsMs</type>
      <spectrum_id>98142</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98143</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98144</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162999</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163000</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163001</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2750359</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2750360</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2750361</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2929045</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2929046</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2929047</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>11636</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>11637</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>11638</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>57057</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>72760</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>171062</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>35533</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>French plantain</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Musa X paradisiaca</name_scientific>
      <ncbi_taxonomy_id>89151</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
