2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol

C10H21NO2 — CID 96980097

IUPAC2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol
SMILESC[C@@H]1CCCC[C@@H]1NC(CO)CO
InChIInChI=1S/C10H21NO2/c1-8-4-2-3-5-10(8)11-9(6-12)7-13/h8-13H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyVGPZEEKOHLASGZ-SCZZXKLOSA-N
MW187.28 g/mol
LogP0.51
Rot. Bonds4

About 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol

2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol (PubChem CID 96980097) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol
PubChem CID96980097
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol
SMILESC[C@@H]1CCCC[C@@H]1NC(CO)CO
InChIInChI=1S/C10H21NO2/c1-8-4-2-3-5-10(8)11-9(6-12)7-13/h8-13H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyVGPZEEKOHLASGZ-SCZZXKLOSA-N
XLogP0.51
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R,2S)-2-methylcyclopentyl]amino]propane-1,3-diol
CID 96980281
(2R)-4-methyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]pentan-1-ol
CID 124526620
4-methyl-2-[(2-methylcyclopentyl)amino]pentan-1-ol
CID 65045844
N-heptan-4-yl-2-methylcyclohexan-1-amine
CID 43097186
2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol
CID 96980456
2-[(2,3-dimethylcyclohexyl)amino]butan-1-ol
CID 64773964
N-heptan-4-yl-2-methylcyclopentan-1-amine
CID 63277449
2-[(2-cyclohexylcyclohexyl)amino]propane-1,3-diol
CID 65313032
(4R)-4-[[(1S,2R)-2-methylcyclohexyl]amino]pentan-1-ol
CID 124710122
cis-(1S,2R)-N-[(2S)-butan-2-yl]-2-methylcyclohexan-1-amine
CID 124709757
3-[(2-methylcycloheptyl)amino]propane-1,2-diol
CID 77073747
2-methyl-N-(5-methylheptan-3-yl)cyclopentan-1-amine
CID 63277446

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol (CID 96980097) is 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol is C[C@@H]1CCCC[C@@H]1NC(CO)CO.
What is the InChIKey of 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol?
The InChIKey is VGPZEEKOHLASGZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H21NO2/c1-8-4-2-3-5-10(8)11-9(6-12)7-13/h8-13H,2-7H2,1H3/t8-,10+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol?
2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol has a molecular weight of 187.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol is sourced from PubChem (CID 96980097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).