<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:42:51 UTC</creation_date>
  <update_date>2026-08-25 16:08:38 UTC</update_date>
  <accession/>
  <common_name>1,2-Ethanediamine, N-[2-(dimethylamino)ethyl]-N,N',N'-trimethyl-</common_name>
  <class>SmallMolecule</class>
  <description>1,2-Ethanediamine, N-[2-(dimethylamino)ethyl]-N,N',N'-trimethyl- (C9H23N3) is an organic nitrogen compound with an average molecular weight of 173.30 g/mol. 1,2-Ethanediamine, N-[2-(dimethylamino)ethyl]-N,N',N'-trimethyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. In industrial applications, this compound serves as a catalyst and a ligand (PMC12155986).

The compound has been identified in 29 recorded sources. These include aquatic systems and sediments, such as freshwater, seawater, surface water, and groundwater, as well as drinking water and water supply sources including tap water, bottled water, desalinated water, and drinking water. It is also found in wastewater, sanitation, and biosolids, specifically within industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, the compound is associated with electrical and electronic equipment, including radio transmission systems, television systems, antennas, and the manufacture of fixed capacitors. Within the building and construction sector, it is found in fencing, roofs, and waterproofing sprays. Household cleaning and consumer products, such as soap detergents, bleaching agents, and cigar cigarettes, are also recorded sources. Exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>1,1,4,7,7-Pentamethyldiethylenetriamine</synonym>
    <synonym>bis(2-dimethylaminoethyl)(methyl)amine</synonym>
  </synonyms>
  <chemical_formula>C9H23N3</chemical_formula>
  <average_molecular_weight>173.304</average_molecular_weight>
  <monisotopic_moleculate_weight>173.189197753</monisotopic_moleculate_weight>
  <iupac_name>(2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl)dimethylamine</iupac_name>
  <traditional_iupac>pentamethyldiethylenetriamine</traditional_iupac>
  <cas_registry_number>3030-47-5</cas_registry_number>
  <smiles>CN(C)CCN(C)CCN(C)C</smiles>
  <inchi>InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3</inchi>
  <inchikey>UKODFQOELJFMII-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>
      <descriptor>polyazaalkane</descriptor>
    </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>0.72</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.74e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl)dimethylamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>173.304</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>173.189197753</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(C)CCN(C)CCN(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H23N3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UKODFQOELJFMII-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>56.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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:0x00007f7226a87448&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>18196</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>17187</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
