(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol

C11H16ClNO — CID 130615118

IUPAC(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
SMILESCc1ccc([C@@](C)(N)CCO)c(Cl)c1
InChIInChI=1S/C11H16ClNO/c1-8-3-4-9(10(12)7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1
InChIKeyQBWSRRVKNUUZSA-NSHDSACASA-N
MW213.71 g/mol
LogP2.20
Rot. Bonds3

About (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol

(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol (PubChem CID 130615118) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
PubChem CID130615118
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
SMILESCc1ccc([C@@](C)(N)CCO)c(Cl)c1
InChIInChI=1S/C11H16ClNO/c1-8-3-4-9(10(12)7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1
InChIKeyQBWSRRVKNUUZSA-NSHDSACASA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-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

3-amino-3-(2-chloro-4-fluorophenyl)butan-1-ol
CID 65239967
(3S)-3-amino-3-(2-iodo-5-methylphenyl)butan-1-ol
CID 130664778
2-(2-chloro-4-methylphenyl)propan-2-amine
CID 83696800
2-(2-chloro-4-methylphenyl)-2-methylpropan-1-ol
CID 117288132
4-amino-4-(2,4-dimethylphenyl)pentan-1-ol
CID 116861683
3-amino-3-(2-chloro-5-iodophenyl)butan-1-ol
CID 130001829
4-[(2R)-2-amino-4-hydroxybutan-2-yl]benzene-1,3-diol
CID 130673719
(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
CID 131215490
(3S)-3-amino-3-(5-chloro-2-iodophenyl)butan-1-ol
CID 130625511
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-5-methylphenol
CID 130715029
(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
CID 131048662
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)propan-1-ol
CID 55262273

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol (CID 130615118) is (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol is Cc1ccc([C@@](C)(N)CCO)c(Cl)c1.
What is the InChIKey of (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol?
The InChIKey is QBWSRRVKNUUZSA-NSHDSACASA-N. The full InChI is InChI=1S/C11H16ClNO/c1-8-3-4-9(10(12)7-8)11(2,13)5-6-14/h3-4,7,14H,5-6,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol?
(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol has a molecular weight of 213.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol is sourced from PubChem (CID 130615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).