2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol

C9H21NO3 — CID 107850968

IUPAC2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
SMILESCCC(C)CNC(CO)(CO)CO
InChIInChI=1S/C9H21NO3/c1-3-8(2)4-10-9(5-11,6-12)7-13/h8,10-13H,3-7H2,1-2H3
InChIKeyLBDJZBINGYJOTM-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.66
Rot. Bonds7

About 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol

2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol (PubChem CID 107850968) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
PubChem CID107850968
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
SMILESCCC(C)CNC(CO)(CO)CO
InChIInChI=1S/C9H21NO3/c1-3-8(2)4-10-9(5-11,6-12)7-13/h8,10-13H,3-7H2,1-2H3
InChIKeyLBDJZBINGYJOTM-UHFFFAOYSA-N
XLogP-0.66
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
2-methyl-2-(2-methylbutylamino)propan-1-ol
CID 43207248
2-methyl-2-(2-methylbutylamino)propane-1,3-diol
CID 75525332
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
2-(2-methylbutylamino)-2-phenylpropan-1-ol
CID 115687949
(2R)-2-methyl-N-propan-2-ylbutan-1-amine
CID 28610226
2-methyl-N-(2-methylbut-3-en-2-yl)butan-1-amine
CID 101446483
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
2-[[(2R)-2-methylbutyl]amino]ethanol
CID 24884413
2-(2-methylbutylamino)propane-1,3-diol
CID 65312864

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol (CID 107850968) is 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol is CCC(C)CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol?
The InChIKey is LBDJZBINGYJOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-3-8(2)4-10-9(5-11,6-12)7-13/h8,10-13H,3-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol?
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol has a molecular weight of 191.27 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol is sourced from PubChem (CID 107850968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).