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Record Information
Version4.0
Creation Date2009-11-30 15:49:47 UTC
Update Date2017-09-27 08:27:13 UTC
HMDB IDHMDB0013136
Secondary Accession Numbers
  • HMDB13136
Metabolite Identification
Common Name1,2 Diaminopropane
DescriptionUL
Structure
Thumb
Synonyms
ValueSource
1,2-DiaminopropaneChEBI
1,2-PropanediamineChEBI
1-MethylethylenediamineChEBI
pnChEBI
1,2-diamino-N-PropaneHMDB
1,2-PropylenediamineHMDB
1,2-TrimethylenediamineHMDB
2-AminopropylamineHMDB
Propane-1,2-diamineHMDB
1,2-Diaminopropane acetateMeSH
1,2-Diaminopropane dihydrochloride, (S)-isomerMeSH
1,2-Diaminopropane diacetateMeSH
1,2-Diaminopropane dihydrochloride, (R)-isomerMeSH
1,2-Diaminopropane, (S)-isomerMeSH
1,2-Diaminopropane, (R)-isomerMeSH
Chemical FormulaC3H10N2
Average Molecular Weight74.1249
Monoisotopic Molecular Weight74.08439833
IUPAC Namepropane-1,2-diamine
Traditional Namepropylenediamine
CAS Registry NumberNot Available
SMILES
CC(N)CN
InChI Identifier
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
InChI KeyAOHJOMMDDJHIJH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Biofluid and excreta:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility450 g/LALOGPS
logP-1.4ALOGPS
logP-1ChemAxon
logS0.78ALOGPS
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.29 m³·mol⁻¹ChemAxon
Polarizability8.94 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-00dr-1910000000-52431b6235f3e8bfd314View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-7068ac8876741712c4d6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c21c110ad3799b0d0f50View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-9000000000-5fc585665daf48429130View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-1910000000-52431b6235f3e8bfd314View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-c5ad3dcac488df38d491View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-fc1db8021a653e7eaef2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bff21a5b100ee5790fe8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-095eaecbf477e62818cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-7ccd7f8ca4291ee8162fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-03b7521a589d525da1cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-dcaa314863e8f9f7ad0bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot Available
Normal
    details
    UrineDetected and Quantified0.007 umol/mmol creatinineAdult (>18 years old)BothNormal details
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease ReferencesNone
    Associated OMIM IDsNone
    DrugBank IDNot Available
    DrugBank Metabolite IDNot Available
    Phenol Explorer Compound IDNot Available
    Phenol Explorer Metabolite IDNot Available
    FoodDB IDFDB029308
    KNApSAcK IDNot Available
    Chemspider ID13849260
    KEGG Compound IDNot Available
    BioCyc IDCPD-12574
    BiGG IDNot Available
    Wikipedia Link1,2-Diaminopropane
    METLIN IDNot Available
    PubChem Compound6567
    PDB IDNot Available
    ChEBI ID30630
    References
    Synthesis ReferenceNot Available
    Material Safety Data Sheet (MSDS)Not Available
    General ReferencesNot Available