Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44915
Common Name:	4,4'-Diaminodibutylamine
Systematic Name:	bis(4-aminobutyl)amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	159.1735 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H21N3
InChIKey:	UODZHRGDSPLRMD-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Dialkylamines [C0002228]
SMILES:	C(CCNCCCCN)CN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	368
CHEBI ID:	16554
HMDB ID:	HMDB0031506
KEGG ID:	C06366
Chemspider ID:	360
Natural Products Atlas ID:	NP006881
Plant Metabolite Hub(Pmhub):	MS000019106

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	179.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	64.07 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	0
logP:	1.19
Molar Refractivity:	51.41
Fraction sp3 Carbons:	1.00
sp3 Carbons:	8

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y