Record Information
Version1.0
Creation date2010-04-08 22:06:36 UTC
Update date2020-09-17 15:38:08 UTC
Primary IDFDB005274
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Diaminopropane
Description1,3-Diaminopropane, also known as 1,3-propanediamine or tn, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1,3-Diaminopropane is a very strong basic compound (based on its pKa). 1,3-Diaminopropane exists in all living species, ranging from bacteria to humans. Outside of the human body, 1,3-Diaminopropane has been detected, but not quantified in, several different foods, such as cassava, shiitakes, oyster mushrooms, muscadine grapes, and cinnamons. This could make 1,3-diaminopropane a potential biomarker for the consumption of these foods. An alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3.
CAS Number109-76-2
Structure
Thumb
Synonyms
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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a59-9000000000-8fe9c1c9a2f7a72fd8712015-03-01View Spectrum
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
Predicted GC-MS1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a4i-9000000000-8df8541d3f928c3f42de2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-053u-9000000000-7bb459bade8978e3cba42012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-f6bc23624268bb35a7602012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-053r-9000000000-0a9fffbfecda98d5cee82012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-053r-9000000000-8fdaa5d68825655f464c2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-004i-9000000000-aeecaf348c083323da272012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-004i-9000000000-1d904fa654446f8e7cc92012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0a4i-9000000000-ea81063cc5dad3d70e4a2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0a4i-9000000000-ae248307978d5a58cad92012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0a4l-9100000000-dad850c9eb355f048f2d2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0006-9100000000-85942617edb7fb706c9f2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9000000000-1d904fa654446f8e7cc92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-9000000000-ea81063cc5dad3d70e4a2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-828d00784702e3b9ed722015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9000000000-f15f05d0b854daa82e4e2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a218e83369069917d64f2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-828d00784702e3b9ed722015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9000000000-f15f05d0b854daa82e4e2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a218e83369069917d64f2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ade35fabc5f3292f69372015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9219bb3ff1da1a33cf922015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-67ebedbf9c51f6304af62015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ade35fabc5f3292f69372015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9219bb3ff1da1a33cf922015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-67ebedbf9c51f6304af62015-05-27View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)Spectrum
ChemSpider ID415
ChEMBL IDCHEMBL174324
KEGG Compound IDC00986
Pubchem Compound ID428
Pubchem Substance IDNot Available
ChEBI ID15725
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00002
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID1,3-DIAMINO-PROPANE
BIGG ID36543
KNApSAcK IDC00007404
HET ID13D
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID1,3-Diaminopropane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).