<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:57:36 UTC</creation_date>
  <update_date>2026-08-24 12:07:51 UTC</update_date>
  <accession/>
  <common_name>N-Ethylaniline</common_name>
  <class>SmallMolecule</class>
  <description>N-Ethylaniline is an organic nitrogen compound with the chemical formula C8H11N and an average molecular weight of 121.18 g/mol. N-Ethylaniline belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. In industrial applications, the compound is used in the production of polyurethane plastics.

The substance is found in or released from 45 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials, among eight other sources. It is present in household cleaning and consumer products, including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and three additional sources. In the food, food processing and cookware sector, it is linked to food preservation, food contact materials, and the fermentation processes for beer as well as the preparation of vinegar and wine or sparkling wine.

Furthermore, N-Ethylaniline is detected in drinking water and water supply systems, including bottled, desalinated, tap, and drinking water. It is also found in aquatic systems and sediments, specifically in freshwater, seawater, groundwater, and surface water. Regarding wastewater, sanitation and biosolids, it appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. It is present in five more sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>Aniline, N-ethyl-</synonym>
  </synonyms>
  <chemical_formula>C8H11N</chemical_formula>
  <average_molecular_weight>121.1796</average_molecular_weight>
  <monisotopic_moleculate_weight>121.089149357</monisotopic_moleculate_weight>
  <iupac_name>N-ethylaniline</iupac_name>
  <traditional_iupac>ethylaniline</traditional_iupac>
  <cas_registry_number>103-69-5</cas_registry_number>
  <smiles>CCNC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3</inchi>
  <inchikey>OJGMBLNIHDZDGS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <direct_parent>Phenylalkylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Secondary alkylarylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenylalkylamine</substituent>
      <substituent>Secondary aliphatic/aromatic amine</substituent>
      <substituent>Secondary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>benzenes</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.96e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>4.91</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N-ethylaniline</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>121.1796</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>121.089149357</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCNC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H11N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OJGMBLNIHDZDGS-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>41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.47</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225f46ea8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7670</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7387</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
