Showing Compound 4,4'-Diaminodibutylamine (FDB008097)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:55 UTC

Update date

2020-02-24 19:10:49 UTC

Primary ID

FDB008097

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,4'-Diaminodibutylamine

Description

4,4'-Diaminodibutylamine, also known as homospermidine or 1,6,11-triazaundecane, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 4,4'-Diaminodibutylamine exists in all living organisms, ranging from bacteria to humans. 4,4'-Diaminodibutylamine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and soy beans (Glycine max). This could make 4,4'-diaminodibutylamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,4'-Diaminodibutylamine.

CAS Number

4427-76-3

Structure

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

Synonyms

Synonym	Source
1,6,11-Triazaundecane	ChEBI
Bis(4-aminobutyl)amine	ChEBI
Homospermidine	ChEBI
N-(4-Aminobutyl)-1,4-butanediamine	ChEBI
1,9-diamino-5-Azanonane	HMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ci	HMDB
N-(4-Aminobutyl)butane-1,4-diamine	HMDB
Sym-homospermidine	HMDB
1,4-Butanediamine, N-(4-aminobutyl)-	biospider
1,6,11-triazaundecane	biospider
1,9-Diamino-5-azanonane	db_source
bis(4-aminobutyl)amine	biospider
N-(4-aminobutyl)-1,4-butanediamine	biospider
N-(4-Aminobutyl)-1,4-butanediamine, 9CI	db_source
N-(4-aminobutyl)butane-1,4-diamine	biospider
sym-Homospermidine	db_source

Predicted Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.63	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.65 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

C8H21N3

IUPAC name

bis(4-aminobutyl)amine

InChI Identifier

InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

InChI Key

UODZHRGDSPLRMD-UHFFFAOYSA-N

Isomeric SMILES

NCCCCNCCCCN

Average Molecular Weight

159.2724

Monoisotopic Molecular Weight

159.173547687

Classification

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:16554 )
polyazaalkane (CHEBI:16554 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 60.33%; H 13.29%; N 26.38%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4,4'-Diaminodibutylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f89-9500000000-01f89febc991aec3cea8	Spectrum
Predicted GC-MS	4,4'-Diaminodibutylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-1900000000-cbef6ecbee5f9d1e8c7c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074l-9800000000-159f283a17cf14c8fa3f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-ad305ccb83d89014abf2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-242a52a06096c6c1a406	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-1e64342b9b722878b473	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9100000000-758209dd2e40575fd702	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-1cb962353671185a89c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9100000000-5338a6ece7551712acd6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9000000000-65fa864d0192c1ddbc5d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-8b259dcf3b9cf15acde4	2021-09-22	View Spectrum