(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride

C16H25Cl2NO3 — CID 171267308

IUPAC(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
SMILESCOc1ccc([C@H](N)[C@H](O)C2CCCCC2)c(Cl)c1OC.Cl
InChIInChI=1S/C16H24ClNO3.ClH/c1-20-12-9-8-11(13(17)16(12)21-2)14(18)15(19)10-6-4-3-5-7-10;/h8-10,14-15,19H,3-7,18H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyYNTLRUPJSHLJHC-LDXVYITESA-N
MW350.29 g/mol
LogP3.72
Rot. Bonds5

About (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride

(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride (PubChem CID 171267308) has the molecular formula C16H25Cl2NO3 and a molecular weight of 350.29 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
PubChem CID171267308
Molecular FormulaC16H25Cl2NO3
Molecular Weight350.29 g/mol
Exact Mass349.12
IUPAC Name(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
SMILESCOc1ccc([C@H](N)[C@H](O)C2CCCCC2)c(Cl)c1OC.Cl
InChIInChI=1S/C16H24ClNO3.ClH/c1-20-12-9-8-11(13(17)16(12)21-2)14(18)15(19)10-6-4-3-5-7-10;/h8-10,14-15,19H,3-7,18H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyYNTLRUPJSHLJHC-LDXVYITESA-N
XLogP3.72
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261620
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171261616
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclopropylethanol;hydrochloride
CID 171267302
(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
CID 171160903
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxynaphthalen-1-yl)ethanol;hydrochloride
CID 171266216
(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclohexylmethanamine
CID 171202015
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxynaphthalen-1-yl)ethanol
CID 171266215
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171265627
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3-dimethoxyphenyl)ethanol
CID 171162145
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
(1R,2S)-2-amino-1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 171162193
(1R,2S)-2-amino-1-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171268203

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride (CID 171267308) is (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride is COc1ccc([C@H](N)[C@H](O)C2CCCCC2)c(Cl)c1OC.Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride?
The InChIKey is YNTLRUPJSHLJHC-LDXVYITESA-N. The full InChI is InChI=1S/C16H24ClNO3.ClH/c1-20-12-9-8-11(13(17)16(12)21-2)14(18)15(19)10-6-4-3-5-7-10;/h8-10,14-15,19H,3-7,18H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride?
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride has a molecular weight of 350.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride is sourced from PubChem (CID 171267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).