Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52834
Common Name:	2-amino-2-methylpropane-1,3-diol
Systematic Name:	2-amino-2-methylpropane-1,3-diol
Synonyms:	1,1-di(hydroxymethyl)ethylamine; 2-Amino-2-methyl-1,3-propandiol; 2-amino-2-methyl-1,3-propanediol; AMPD; Aminomethyl propanediol; isobutandiol-2-amine; pentaerythritol dichlorohydrin [PubChem Synonyms]
Exact Mass:	105.0790 (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:	C4H11NO2
InChIKey:	UXFQFBNBSPQBJW-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	1,2-aminoalcohols [C0001897]
Massbank MS spectra:	View MS spectra
SMILES:	CC(CO)(CO)N
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1531
CHEBI ID:	991
HMDB ID:	HMDB0244975
Plant Metabolite Hub(Pmhub):	MS000009677

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	106.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.48 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	-0.46
Molar Refractivity:	28.26
Fraction sp3 Carbons:	1.00
sp3 Carbons:	4

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