(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol

C15H22ClNO — CID 171267974

IUPAC(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
SMILESCc1ccc([C@H](N)[C@H](O)C2CCCCC2)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-10-7-8-12(9-13(10)16)14(17)15(18)11-5-3-2-4-6-11/h7-9,11,14-15,18H,2-6,17H2,1H3/t14-,15+/m0/s1
InChIKeyVHMKFEDKALTHML-LSDHHAIUSA-N
MW267.80 g/mol
LogP3.59
Rot. Bonds3

About (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol

(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol (PubChem CID 171267974) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
PubChem CID171267974
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
SMILESCc1ccc([C@H](N)[C@H](O)C2CCCCC2)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-10-7-8-12(9-13(10)16)14(17)15(18)11-5-3-2-4-6-11/h7-9,11,14-15,18H,2-6,17H2,1H3/t14-,15+/m0/s1
InChIKeyVHMKFEDKALTHML-LSDHHAIUSA-N
XLogP3.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2-chlorophenol
CID 171261781
(1R,2S)-2-amino-1-cyclopentyl-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 171162489
(S)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine
CID 171224008
(R)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171204433
(S)-(3-chloro-4-methylphenyl)-cyclopentylmethanamine
CID 131581688
1-(3-chloro-4-methylphenyl)-2-cyclopropylpropan-1-amine
CID 107561849
(1R,2S)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171266933
(1S,2R)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171261250
(1R,2S)-2-amino-2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanol
CID 171161318
(1R,2S)-2-amino-2-(3-bromo-4-chlorophenyl)-1-cyclohexylethanol
CID 171267801
(1R,2S)-2-amino-1-cyclohexyl-2-(4-methylphenyl)ethanol
CID 146913887
(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
CID 171224005

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol (CID 171267974) is (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol is Cc1ccc([C@H](N)[C@H](O)C2CCCCC2)cc1Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol?
The InChIKey is VHMKFEDKALTHML-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-10-7-8-12(9-13(10)16)14(17)15(18)11-5-3-2-4-6-11/h7-9,11,14-15,18H,2-6,17H2,1H3/t14-,15+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol?
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol has a molecular weight of 267.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol is sourced from PubChem (CID 171267974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).