<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:57:18 UTC</creation_date>
  <update_date>2026-08-25 11:31:40 UTC</update_date>
  <accession/>
  <common_name>N,N,4-Trimethylaniline</common_name>
  <class>SmallMolecule</class>
  <description>N,N,4-Trimethylaniline is an organic compound with the formula C9H13N and an average molecular weight of 135.21 g/mol. N,N,4-Trimethylaniline belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, this compound serves as a catalyst, a hardener, and a softener and conditioner.

The substance is identified in 18 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, contacts, cores yokes or armatures, conductors or conductive bodies characterised by the conductive materials, and seven other sources. It is also present in household cleaning and consumer products, specifically soap detergents and perfumes within detergents and soaps. Other recorded sources include floors in building and construction, indoor air in atmospheric transport, drinking water in water supply, and food preservation in food, food processing and cookware. Exposure to N,N,4-Trimethylaniline occurs through oral and inhalation routes.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Dimethyl-p-toluidine</synonym>
    <synonym>N,N-dimethyl-p-toluidine</synonym>
  </synonyms>
  <chemical_formula>C9H13N</chemical_formula>
  <average_molecular_weight>135.21</average_molecular_weight>
  <monisotopic_moleculate_weight>135.104799423</monisotopic_moleculate_weight>
  <iupac_name>N,N,4-trimethylaniline</iupac_name>
  <traditional_iupac>N,N,4-trimethylaniline</traditional_iupac>
  <cas_registry_number>99-97-8</cas_registry_number>
  <smiles>CN(C)C1=CC=C(C)C=C1</smiles>
  <inchi>InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3</inchi>
  <inchikey>GYVGXEWAOAAJEU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Toluenes</sub_class>
    <direct_parent>Aminotoluenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Dialkylarylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aminotoluene</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Dialkylarylamine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Tertiary aliphatic/aromatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <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>2.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.58</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.99e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>5.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N,N,4-trimethylaniline</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>135.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>135.104799423</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(C)C1=CC=C(C)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H13N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GYVGXEWAOAAJEU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>3.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>45.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>16.55</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>0</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:0x00007f721f5ec598&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7471</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7191</chemspider_id>
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</compound>
