Record Information
Version1.0
Creation date2015-05-07 21:05:52 UTC
Update date2019-11-26 03:22:09 UTC
Primary IDFDB031131
Secondary Accession Numbers
  • FDB005274
Chemical Information
FooDB Namepropane-1,3-diamine
Description1,3-diaminopropane, also known as trimethylenediamine or 1,3-propanediamine, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. 1,3-diaminopropane is soluble (in water) and a very strong basic compound (based on its pKa). 1,3-diaminopropane can be found in a number of food items such as apricot, redcurrant, french plantain, and agar, which makes 1,3-diaminopropane a potential biomarker for the consumption of these food products. 1,3-diaminopropane can be found primarily in blood, feces, and urine. 1,3-diaminopropane exists in all eukaryotes, ranging from yeast to humans. In humans, 1,3-diaminopropane is involved in the beta-alanine metabolism. 1,3-diaminopropane is also involved in few metabolic disorders, which include carnosinuria, carnosinemia, gaba-transaminase deficiency, and ureidopropionase deficiency. Moreover, 1,3-diaminopropane is found to be associated with perillyl alcohol administration for cancer treatment and leukemia.
CAS Number109-76-2
Structure
Thumb
Synonyms
SynonymSource
1,3-PropanediamineChEBI
1,3-PropylenediamineChEBI
Propane-1,3-diamineChEBI
tnChEBI
TrimethylenediamineKegg
1,3-diamino-N-PropaneHMDB
1,3-TrimethylenediamineHMDB
3-AminopropylamineHMDB
a,W-PropanediamineHMDB
Trimethylenediamine hydrochlorideMeSH, HMDB
Trimethylenediamine dihydrochlorideMeSH, HMDB
1,3-DiaminepropaneMeSH, HMDB
1,3-DiaminopropaneChEBI
Predicted Properties
PropertyValueSource
Water Solubility437 g/LALOGPS
logP-1.4ALOGPS
logP-1.4ChemAxon
logS0.77ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.73 m³·mol⁻¹ChemAxon
Polarizability9.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H10N2
IUPAC namepropane-1,3-diamine
InChI IdentifierInChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
InChI KeyXFNJVJPLKCPIBV-UHFFFAOYSA-N
Isomeric SMILESNCCCN
Average Molecular Weight74.1249
Monoisotopic Molecular Weight74.08439833
Classification
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a59-9000000000-8fe9c1c9a2f7a72fd871Spectrum
GC-MS1,3-Diaminopropane, 4 TMS, GC-MS Spectrumsplash10-00dr-1900000000-5d8fbabd14e52e72c81eSpectrum
GC-MS1,3-Diaminopropane, 4 TMS, GC-MS Spectrumsplash10-00di-1910000000-a06f00628b2c5d1b00d9Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-380b075ca78246d55dc0Spectrum
GC-MS1,3-Diaminopropane, 4 TMS, GC-MS Spectrumsplash10-00di-6910000000-aff47ff9c6e0a888ca86Spectrum
GC-MS1,3-Diaminopropane, 4 TMS, GC-MS Spectrumsplash10-00di-2910000000-48a829abd35cdd63a4f8Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-053r-9000000000-0a9fffbfecda98d5cee8Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-053r-9000000000-95ecfa758d5699a04f9fSpectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-004i-9000000000-aeecaf348c083323da27Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00dr-1900000000-5d8fbabd14e52e72c81eSpectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00di-1910000000-a06f00628b2c5d1b00d9Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-380b075ca78246d55dc0Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00di-6910000000-aff47ff9c6e0a888ca86Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00di-2910000000-48a829abd35cdd63a4f8Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-03807bd96e6c6edb1948Spectrum
GC-MS1,3-Diaminopropane, non-derivatized, GC-MS Spectrumsplash10-00dr-2900000000-4d07c816c8f74c70156fSpectrum
Predicted GC-MS1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-457e65b34947bb32a5b9Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a4i-9000000000-8df8541d3f928c3f42deSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-053u-9000000000-7bb459bade8978e3cba4Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-f6bc23624268bb35a760Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-053r-9000000000-0a9fffbfecda98d5cee8Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-053r-9000000000-8fdaa5d68825655f464cSpectrum
MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-004i-9000000000-aeecaf348c083323da27Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-004i-9000000000-1d904fa654446f8e7cc9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0a4i-9000000000-ea81063cc5dad3d70e4aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0a4i-9000000000-ae248307978d5a58cad9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0a4l-9100000000-dad850c9eb355f048f2dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0006-9100000000-85942617edb7fb706c9fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9000000000-1d904fa654446f8e7cc9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-ea81063cc5dad3d70e4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-828d00784702e3b9ed72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9000000000-f15f05d0b854daa82e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a218e83369069917d64fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-828d00784702e3b9ed72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9000000000-f15f05d0b854daa82e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a218e83369069917d64fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ade35fabc5f3292f6937Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9219bb3ff1da1a33cf92Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-67ebedbf9c51f6304af6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ade35fabc5f3292f6937Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9219bb3ff1da1a33cf92Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-67ebedbf9c51f6304af6Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
2D NMR[1H,1H] 2D NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference