(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol

C12H18ClNO — CID 131371288

IUPAC(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
SMILESCc1cccc(Cl)c1[C@@H](N)[C@@H](O)C(C)C
InChIInChI=1S/C12H18ClNO/c1-7(2)12(15)11(14)10-8(3)5-4-6-9(10)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1
InChIKeyHHEAXCNZYQQIFO-NEPJUHHUSA-N
MW227.73 g/mol
LogP2.67
Rot. Bonds3

About (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol

(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol (PubChem CID 131371288) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
PubChem CID131371288
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
SMILESCc1cccc(Cl)c1[C@@H](N)[C@@H](O)C(C)C
InChIInChI=1S/C12H18ClNO/c1-7(2)12(15)11(14)10-8(3)5-4-6-9(10)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1
InChIKeyHHEAXCNZYQQIFO-NEPJUHHUSA-N
XLogP2.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
1-amino-1-(2-chloro-6-methylphenyl)propan-2-ol
CID 55270715
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(1S)-1-(2-chloro-6-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171250005
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
CID 131290563
(1S,2R)-1-amino-1-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 131347710
(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
(1S,2S)-1-(2-chloro-6-methylphenyl)-2-methoxypropan-1-ol
CID 90430903
(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
CID 171160093
(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol (CID 131371288) is (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol is Cc1cccc(Cl)c1[C@@H](N)[C@@H](O)C(C)C.
What is the InChIKey of (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is HHEAXCNZYQQIFO-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-7(2)12(15)11(14)10-8(3)5-4-6-9(10)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 227.73 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131371288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).