<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:20 UTC</creation_date>
  <update_date>2019-11-26 03:04:11 UTC</update_date>
  <accession>FDB010843</accession>
  <name>N-Phenyl-2-naphthylamine</name>
  <description>Constituent of Daucus carota (carrot). N-Phenyl-2-naphthylamine is found in root vegetables.</description>
  <synonyms>
    <synonym>&amp;beta;-naphthylphenylamine</synonym>
    <synonym>2-(N-Phenylamino)naphthalene</synonym>
    <synonym>2-Anilinonaphthalene</synonym>
    <synonym>2-Naphthalenamine, N-phenyl-</synonym>
    <synonym>2-Naphthylamine, N-phenyl-</synonym>
    <synonym>2-Naphthylphenylamine</synonym>
    <synonym>2-Phenylaminonaphthalene</synonym>
    <synonym>Ac eto PBN</synonym>
    <synonym>Aceto PBN</synonym>
    <synonym>Agerite</synonym>
    <synonym>Agerite powder</synonym>
    <synonym>AK 1 (stabilizer)</synonym>
    <synonym>Anilinonaphthalene</synonym>
    <synonym>Antioxidant 116</synonym>
    <synonym>Antioxidant D</synonym>
    <synonym>Antioxidant PBN</synonym>
    <synonym>Antioxygene MC</synonym>
    <synonym>beta -Naphthylphenylamine</synonym>
    <synonym>Beta-naphthylphenylamine</synonym>
    <synonym>Fenyl-&amp;beta;-naftylamin</synonym>
    <synonym>Fenyl-beta -naftylamin</synonym>
    <synonym>Fenyl-beta-naftylamin</synonym>
    <synonym>N-(2-Naphthyl)-N-phenylamine</synonym>
    <synonym>N-(2-Naphthyl)aniline</synonym>
    <synonym>N-&amp;beta;-naphthyl-n-phenylamine</synonym>
    <synonym>N-2-Naphthylaniline</synonym>
    <synonym>N-beta -Naphthyl-N-phenylamine</synonym>
    <synonym>N-beta-naphthyl-n-phenylamine</synonym>
    <synonym>N-Fenyl-2-aminonaftalen</synonym>
    <synonym>N-phenyl-&amp;beta;-naphthylamine</synonym>
    <synonym>N-Phenyl-2-naphthalenamine</synonym>
    <synonym>N-Phenyl-beta -naphthylamine</synonym>
    <synonym>N-phenyl-beta-naphthylamine</synonym>
    <synonym>N-phenylnaphthalen-2-amine</synonym>
    <synonym>Naftam 2</synonym>
    <synonym>Neosone d</synonym>
    <synonym>Neozon d</synonym>
    <synonym>Neozone</synonym>
    <synonym>Neozone d</synonym>
    <synonym>Nilox pbna</synonym>
    <synonym>Noclizer d</synonym>
    <synonym>Nocrac d</synonym>
    <synonym>Nonox d</synonym>
    <synonym>Nonox DN</synonym>
    <synonym>Nonox dnstabilizer ar</synonym>
    <synonym>P.b.n</synonym>
    <synonym>PBN</synonym>
    <synonym>PBNA</synonym>
    <synonym>Phenyl-&amp;beta;-naphthylamine</synonym>
    <synonym>Phenyl-2-naphthylamine</synonym>
    <synonym>Phenyl-beta -naphthylamine</synonym>
    <synonym>Phenyl-beta-naphthylamine</synonym>
    <synonym>Phenyl-beta-naphtilamine</synonym>
    <synonym>Stabilator a.r</synonym>
    <synonym>Stabilizator ar</synonym>
    <synonym>Stabilizer ar</synonym>
    <synonym>Vulkanox PBN</synonym>
  </synonyms>
  <chemical_formula>C16H13N</chemical_formula>
  <average_molecular_weight>219.2811</average_molecular_weight>
  <monisotopic_moleculate_weight>219.104799421</monisotopic_moleculate_weight>
  <iupac_name>N-phenylnaphthalen-2-amine</iupac_name>
  <traditional_iupac>anilinonaphthalene</traditional_iupac>
  <cas_registry_number>135-88-6</cas_registry_number>
  <smiles>N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1</smiles>
  <inchi>InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H</inchi>
  <inchikey>KEQFTVQCIQJIQW-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.</description>
    <direct_parent>Naphthalenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class/>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Secondary amines</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Naphthalene</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Secondary amine</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>naphthalenes</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.53</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.63e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 108° (103-104°)</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>4.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>0.52</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>N-phenylnaphthalen-2-amine</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>219.2811</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>219.104799421</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C16H13N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>KEQFTVQCIQJIQW-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>12.03</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>70.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</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>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>18437</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>171858</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47580</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47581</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>47582</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>128280</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>128281</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>128282</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>374649</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>451278</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>452326</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>452601</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>452602</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236095</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2237303</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2237611</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2238169</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2239394</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2239642</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2240311</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2241412</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2808713</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2808714</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2808715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900016</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900017</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2900018</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32865</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce30248390&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Root vegetables</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
