<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:28:01 UTC</creation_date>
  <update_date>2026-08-19 13:05:56 UTC</update_date>
  <accession/>
  <common_name>Cyclohexanamine, 4,4'-methylenebis[2-methyl-</common_name>
  <class>SmallMolecule</class>
  <description>Cyclohexanamine, 4,4'-methylenebis[2-methyl- is an organic nitrogen compound with the chemical formula C15H30N2 and an average molecular weight of 238.42 g/mol. Cyclohexanamine, 4,4'-methylenebis[2-methyl- belongs to the cyclohexylamines, a subclass of organonitrogen compounds within the organic compounds.

This compound has been identified in or released from 24 recorded sources. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, it is present in freshwater, seawater, surface water, and groundwater. It is also found in wastewater, sanitation, and biosolids, specifically in wastewater, unspecified, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, the compound is associated with building and construction materials, such as roofs, floors, and waterproofing sprays, as well as appliances, HVAC, and refrigerants, including water heaters and water coolers. Marine, shipping, and aquaculture sources include bilge water and ballast water, alongside four other sectors. Recorded routes of exposure for this substance include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>2,2'-dimethyl-4,4'-methylenebis(cyclohexylamine)</synonym>
    <synonym>4,4'-Methylenebis(2-methylcyclohexanamine)</synonym>
  </synonyms>
  <chemical_formula>C15H30N2</chemical_formula>
  <average_molecular_weight>238.419</average_molecular_weight>
  <monisotopic_moleculate_weight>238.240898974</monisotopic_moleculate_weight>
  <iupac_name>4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine</iupac_name>
  <traditional_iupac>4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine</traditional_iupac>
  <cas_registry_number>6864-37-5</cas_registry_number>
  <smiles>CC1CC(CC2CCC(N)C(C)C2)CCC1N</smiles>
  <inchi>InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3</inchi>
  <inchikey>IGSBHTZEJMPDSZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Cyclohexylamines</sub_class>
    <direct_parent>Cyclohexylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monoalkylamines</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic homomonocyclic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Cyclohexylamine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic 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>3.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.36</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.05e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.74</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>238.419</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>238.240898974</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1CC(CC2CCC(N)C(C)C2)CCC1N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H30N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IGSBHTZEJMPDSZ-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>73.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>30.73</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:0x00007f72440c21d8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>91555</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>82668</chemspider_id>
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</compound>
