<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:19:30 UTC</creation_date>
  <update_date>2026-08-24 13:10:13 UTC</update_date>
  <accession/>
  <common_name>1,3-Benzenedimethanamine</common_name>
  <class>SmallMolecule</class>
  <description>1,3-Benzenedimethanamine belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H12N2 and an average molecular weight of 136.19 g/mol. In industrial applications, it is utilized as a binder and a hardener.

The compound is found in or released from 25 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, auxiliary devices, coils, contacts, and communication cables or conductors, among 13 other items. It is also present in building and construction materials, specifically ceilings and floors, as well as household cleaning and consumer products such as soap detergents and bleaching agents. Furthermore, it is found in drinking water and water supply systems, and in food, food processing and cookware, including processing meats and food contact materials. Recorded routes of exposure to 1,3-benzenedimethanamine include inhalation, oral ingestion, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>m-Phenylene-bis(methylamine)</synonym>
    <synonym>m-phenylenebis(methylamine)</synonym>
    <synonym>[3-(aminomethyl)phenyl]methanamine</synonym>
  </synonyms>
  <chemical_formula>C8H12N2</chemical_formula>
  <average_molecular_weight>136.1943</average_molecular_weight>
  <monisotopic_moleculate_weight>136.100048394</monisotopic_moleculate_weight>
  <iupac_name>[3-(aminomethyl)phenyl]methanamine</iupac_name>
  <traditional_iupac>1,3-benzenedimethanamine</traditional_iupac>
  <cas_registry_number>1477-55-0</cas_registry_number>
  <smiles>NCC1=CC(CN)=CC=C1</smiles>
  <inchi>InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2</inchi>
  <inchikey>FDLQZKYLHJJBHD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenylmethylamines</sub_class>
    <direct_parent>Phenylmethylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Aralkylamines</alternative_parent>
      <alternative_parent>Benzylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monoalkylamines</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aralkylamine</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzylamine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenylmethylamine</substituent>
      <substituent>Primary aliphatic amine</substituent>
      <substituent>Primary 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>-0.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.21</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.47e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>[3-(aminomethyl)phenyl]methanamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>136.1943</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>136.100048394</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NCC1=CC(CN)=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H12N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FDLQZKYLHJJBHD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.79</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>2</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:0x00007f7221ba2120&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>15133</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>14404</chemspider_id>
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</compound>
