<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:45:52 UTC</creation_date>
  <update_date>2026-08-19 13:19:29 UTC</update_date>
  <accession/>
  <common_name>1,3-Propanediamine, N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethyl-</common_name>
  <class>SmallMolecule</class>
  <description>1,3-Propanediamine, N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethyl- is an organic compound with the chemical formula C15H36N4 and an average molecular weight of 272.48 g/mol. 1,3-Propanediamine, N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds.

The compound has been identified in or released from 19 recorded sources across multiple sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including seawater, freshwater, groundwater, and surface water. In the sector of wastewater, sanitation, and biosolids, it is recorded in wastewater, unspecified wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is found in bilge water and ballast water, while agriculture and land management sources include irrigation water. Two further sectors have also been recorded. Human exposure to this compound can occur through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethylpropane-1,3-diamine</synonym>
  </synonyms>
  <chemical_formula>C15H36N4</chemical_formula>
  <average_molecular_weight>272.481</average_molecular_weight>
  <monisotopic_moleculate_weight>272.293997175</monisotopic_moleculate_weight>
  <iupac_name>(3-{bis[3-(dimethylamino)propyl]amino}propyl)dimethylamine</iupac_name>
  <traditional_iupac>(3-{bis[3-(dimethylamino)propyl]amino}propyl)dimethylamine</traditional_iupac>
  <cas_registry_number>33329-35-0</cas_registry_number>
  <smiles>CN(C)CCCN(CCCN(C)C)CCCN(C)C</smiles>
  <inchi>InChI=1S/C15H36N4/c1-16(2)10-7-13-19(14-8-11-17(3)4)15-9-12-18(5)6/h7-15H2,1-6H3</inchi>
  <inchikey>DTKANQSCBACEPK-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>Trialkylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.78</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.76</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.71e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(3-{bis[3-(dimethylamino)propyl]amino}propyl)dimethylamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>272.481</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>272.293997175</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(C)CCCN(CCCN(C)C)CCCN(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C15H36N4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C15H36N4/c1-16(2)10-7-13-19(14-8-11-17(3)4)15-9-12-18(5)6/h7-15H2,1-6H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DTKANQSCBACEPK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>12.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>88.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>36.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>3</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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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd00847e8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>118456</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>105875</chemspider_id>
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</compound>
