<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:02:03 UTC</creation_date>
  <update_date>2026-08-22 12:22:54 UTC</update_date>
  <accession/>
  <common_name>1,3-Propanediamine</common_name>
  <class>SmallMolecule</class>
  <description>1,3-Propanediamine is an organic nitrogen compound with the chemical formula C3H10N2 and an average molecular weight of 74.12 g/mol. 1,3-Propanediamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds.

The compound is found in or released from 27 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among 11 other sources. It is identified in household cleaning and consumer products, specifically in soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Additional sources include household items such as coins and building and construction materials like ceilings. In the context of food, food processing and cookware, the compound is linked to the processing of meats, food preservation, and fermentation processes for beer, wine, or sparkling wine. It is also found in drinking water and water supply. The recorded exposure route for 1,3-propanediamine is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,3-Diaminopropane</synonym>
    <synonym>propane-1,3-diamine</synonym>
    <synonym>trimethylenediamine</synonym>
  </synonyms>
  <chemical_formula>C3H10N2</chemical_formula>
  <average_molecular_weight>74.1249</average_molecular_weight>
  <monisotopic_moleculate_weight>74.08439833</monisotopic_moleculate_weight>
  <iupac_name>propane-1,3-diamine</iupac_name>
  <traditional_iupac>α,ω-propanediamine</traditional_iupac>
  <cas_registry_number>109-76-2</cas_registry_number>
  <smiles>NCCCN</smiles>
  <inchi>InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2</inchi>
  <inchikey>XFNJVJPLKCPIBV-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>Monoalkylamines</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>Primary aliphatic amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>alkane-alpha,omega-diamine</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>-1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.77</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.37e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-1.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>propane-1,3-diamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>74.1249</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>74.08439833</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NCCCN</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H10N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XFNJVJPLKCPIBV-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>22.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.06</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:0x00007f7224f11420&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>428</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>415</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
