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

C14H23Cl2NO3 — CID 171261628

IUPAC(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl
InChIInChI=1S/C14H22ClNO3.ClH/c1-5-8(2)13(17)12(16)9-6-7-10(18-3)14(19-4)11(9)15;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t8?,12-,13+;/m1./s1
InChIKeyFAGIKQRIPAQECG-MMZUFKNZSA-N
MW324.25 g/mol
LogP3.19
Rot. Bonds6

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

(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride (PubChem CID 171261628) has the molecular formula C14H23Cl2NO3 and a molecular weight of 324.25 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
PubChem CID171261628
Molecular FormulaC14H23Cl2NO3
Molecular Weight324.25 g/mol
Exact Mass323.11
IUPAC Name(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl
InChIInChI=1S/C14H22ClNO3.ClH/c1-5-8(2)13(17)12(16)9-6-7-10(18-3)14(19-4)11(9)15;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t8?,12-,13+;/m1./s1
InChIKeyFAGIKQRIPAQECG-MMZUFKNZSA-N
XLogP3.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.19
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-cyclopropylethanol;hydrochloride
CID 171267302
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171261616
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211
2-amino-1-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 63630961
(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
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171240329

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride (CID 171261628) is (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@H](O)[C@H](N)c1ccc(OC)c(OC)c1Cl.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride?
The InChIKey is FAGIKQRIPAQECG-MMZUFKNZSA-N. The full InChI is InChI=1S/C14H22ClNO3.ClH/c1-5-8(2)13(17)12(16)9-6-7-10(18-3)14(19-4)11(9)15;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t8?,12-,13+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride has a molecular weight of 324.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171261628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).