<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:50:15 UTC</creation_date>
  <update_date>2026-08-19 12:54:46 UTC</update_date>
  <accession/>
  <common_name>2,4,6-tris(dimethylaminomethyl)phenol</common_name>
  <class>SmallMolecule</class>
  <description>2,4,6-tris(dimethylaminomethyl)phenol belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C15H27N3O and an average molecular weight of 265.40 g/mol. In industrial applications, it serves as a catalyst, a hardener, and a chemical reaction regulator.

The compound has been identified in 39 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is found in antennas, coils, conductors or conductive bodies characterised by the conductive materials, auxiliary devices, and cores yokes or armatures, among eight other sources. It is present in building and construction materials, including ceilings, floors, roofs, and waterproofing sprays. In the appliances, HVAC, and refrigerants sector, it occurs in water heaters and water coolers. Environmental detection includes aquatic systems and sediments, such as seawater, freshwater, groundwater, and surface water, as well as drinking water and water supply sources including tap water, bottled water, desalinated water, and drinking water. Additionally, it is found in wastewater, sanitation, and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. It is also released from five more sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>2,4,6-tris[(dimethylamino)methyl]phenol</synonym>
  </synonyms>
  <chemical_formula>C15H27N3O</chemical_formula>
  <average_molecular_weight>265.401</average_molecular_weight>
  <monisotopic_moleculate_weight>265.215412501</monisotopic_moleculate_weight>
  <iupac_name>2,4,6-tris[(dimethylamino)methyl]phenol</iupac_name>
  <traditional_iupac>2,4,6-tris[(dimethylamino)methyl]phenol</traditional_iupac>
  <cas_registry_number>90-72-2</cas_registry_number>
  <smiles>CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1</smiles>
  <inchi>InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3</inchi>
  <inchikey>AHDSRXYHVZECER-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>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenols</alternative_parent>
      <alternative_parent>Trialkylamines</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>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylmethylamine</substituent>
      <substituent>Tertiary aliphatic 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>1.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.97</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.83e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.0063</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>6.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,4,6-tris[(dimethylamino)methyl]phenol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>265.401</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>265.215412501</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H27N3O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>AHDSRXYHVZECER-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>29.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>83.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>31.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7026</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6759</chemspider_id>
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</compound>
