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

C14H21Cl2NO3 — CID 171261616

IUPAC(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(Cl)c1OC.Cl
InChIInChI=1S/C14H20ClNO3.ClH/c1-18-10-7-6-9(11(15)14(10)19-2)12(16)13(17)8-4-3-5-8;/h6-8,12-13,17H,3-5,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyPMYOMKLZMCQYQG-KZCZEQIWSA-N
MW322.23 g/mol
LogP2.94
Rot. Bonds5

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

(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride (PubChem CID 171261616) has the molecular formula C14H21Cl2NO3 and a molecular weight of 322.23 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
PubChem CID171261616
Molecular FormulaC14H21Cl2NO3
Molecular Weight322.23 g/mol
Exact Mass321.09
IUPAC Name(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(Cl)c1OC.Cl
InChIInChI=1S/C14H20ClNO3.ClH/c1-18-10-7-6-9(11(15)14(10)19-2)12(16)13(17)8-4-3-5-8;/h6-8,12-13,17H,3-5,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyPMYOMKLZMCQYQG-KZCZEQIWSA-N
XLogP2.94
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171267308
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261620
(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
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3-dimethoxyphenyl)ethanol
CID 171162145
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171265627
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171221548

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride (CID 171261616) is (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride is COc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(Cl)c1OC.Cl.
What is the InChIKey of (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
The InChIKey is PMYOMKLZMCQYQG-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H20ClNO3.ClH/c1-18-10-7-6-9(11(15)14(10)19-2)12(16)13(17)8-4-3-5-8;/h6-8,12-13,17H,3-5,16H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride?
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride has a molecular weight of 322.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171261616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).