Showing Compound propane-1,3-diamine (FDB031131)

Record Information

Version

1.0

Creation date

2015-05-07 21:05:52 UTC

Update date

2019-11-26 03:22:09 UTC

Primary ID

FDB031131

Secondary Accession Numbers

FDB005274

Chemical Information

FooDB Name

propane-1,3-diamine

Description

1,3-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 Number

109-76-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,3-Diaminepropane	MeSH
1,3-diamino-N-Propane	HMDB
1,3-Diaminopropane	ChEBI
1,3-Propanediamine	ChEBI
1,3-Propylenediamine	ChEBI
1,3-Trimethylenediamine	HMDB
3-Aminopropylamine	HMDB
a,W-Propanediamine	HMDB
Propane-1,3-diamine	ChEBI
tn	ChEBI

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	437 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.4	ChemAxon
logS	0.77	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.73 m³·mol⁻¹	ChemAxon
Polarizability	9.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H10N2

IUPAC name

propane-1,3-diamine

InChI Identifier

InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2

InChI Key

XFNJVJPLKCPIBV-UHFFFAOYSA-N

Isomeric SMILES

NCCCN

Average Molecular Weight

74.1249

Monoisotopic Molecular Weight

74.08439833

Classification

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane-alpha,omega-diamine (CHEBI:15725 )
a small molecule (CPD-313 )

Ontology

Leukemia

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a59-9000000000-8fe9c1c9a2f7a72fd871	2015-03-01	View Spectrum
GC-MS	1,3-Diaminopropane, 4 TMS, GC-MS Spectrum	splash10-00dr-1900000000-5d8fbabd14e52e72c81e	Spectrum
GC-MS	1,3-Diaminopropane, 4 TMS, GC-MS Spectrum	splash10-00di-1910000000-a06f00628b2c5d1b00d9	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-380b075ca78246d55dc0	Spectrum
GC-MS	1,3-Diaminopropane, 4 TMS, GC-MS Spectrum	splash10-00di-6910000000-aff47ff9c6e0a888ca86	Spectrum
GC-MS	1,3-Diaminopropane, 4 TMS, GC-MS Spectrum	splash10-00di-2910000000-48a829abd35cdd63a4f8	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-0a9fffbfecda98d5cee8	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-95ecfa758d5699a04f9f	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-aeecaf348c083323da27	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00dr-1900000000-5d8fbabd14e52e72c81e	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00di-1910000000-a06f00628b2c5d1b00d9	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-380b075ca78246d55dc0	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00di-6910000000-aff47ff9c6e0a888ca86	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00di-2910000000-48a829abd35cdd63a4f8	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00dr-2900000000-03807bd96e6c6edb1948	Spectrum
GC-MS	1,3-Diaminopropane, non-derivatized, GC-MS Spectrum	splash10-00dr-2900000000-4d07c816c8f74c70156f	Spectrum
Predicted GC-MS	1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-457e65b34947bb32a5b9	Spectrum
Predicted GC-MS	1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,3-Diaminopropane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-9000000000-8df8541d3f928c3f42de	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-053u-9000000000-7bb459bade8978e3cba4	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-f6bc23624268bb35a760	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive	splash10-053r-9000000000-0a9fffbfecda98d5cee8	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-053r-9000000000-8fdaa5d68825655f464c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-004i-9000000000-aeecaf348c083323da27	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-004i-9000000000-1d904fa654446f8e7cc9	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0a4i-9000000000-ea81063cc5dad3d70e4a	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0a4i-9000000000-ae248307978d5a58cad9	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a4l-9100000000-dad850c9eb355f048f2d	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0006-9100000000-85942617edb7fb706c9f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-1d904fa654446f8e7cc9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-9000000000-ea81063cc5dad3d70e4a	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9000000000-828d00784702e3b9ed72	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-9000000000-f15f05d0b854daa82e4e	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a218e83369069917d64f	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9000000000-828d00784702e3b9ed72	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-9000000000-f15f05d0b854daa82e4e	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a218e83369069917d64f	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ade35fabc5f3292f6937	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-9219bb3ff1da1a33cf92	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9000000000-67ebedbf9c51f6304af6	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ade35fabc5f3292f6937	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-9219bb3ff1da1a33cf92	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9000000000-67ebedbf9c51f6304af6	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H 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

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound propane-1,3-diamine (FDB031131)

Structure for FDB031131 (propane-1,3-diamine)