(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol

C11H16ClNO — CID 131000817

IUPAC(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO/c1-7(2)11(14)10(13)8-3-5-9(12)6-4-8/h3-7,10-11,14H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyKMGXTFBHSOBAHX-WDEREUQCSA-N
MW213.71 g/mol
LogP2.36
Rot. Bonds3

About (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol

(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol (PubChem CID 131000817) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
PubChem CID131000817
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO/c1-7(2)11(14)10(13)8-3-5-9(12)6-4-8/h3-7,10-11,14H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyKMGXTFBHSOBAHX-WDEREUQCSA-N
XLogP2.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
2-amino-1-(4-chlorophenyl)-3-methylbutan-1-ol
CID 73115423
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
O-[1-amino-1-(4-chlorophenyl)propan-2-yl]hydroxylamine
CID 126599884
(1S,2R)-1-amino-1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267803
2-amino-2-(4-chlorophenyl)-1-(3-methylphenyl)ethanol
CID 123458575
(2R)-2-amino-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol
CID 89490826
(1S)-2-amino-1-(3-chlorophenyl)-2-(4-chlorophenyl)ethanol
CID 118631975

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol (CID 131000817) is (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol?
The InChIKey is KMGXTFBHSOBAHX-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-7(2)11(14)10(13)8-3-5-9(12)6-4-8/h3-7,10-11,14H,13H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol has a molecular weight of 213.71 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131000817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).