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

C12H18ClNO — CID 131397934

IUPAC(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
SMILESCc1ccc([C@H](N)C(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-8-4-5-9(6-10(8)13)11(14)12(2,3)7-15/h4-6,11,15H,7,14H2,1-3H3/t11-/m0/s1
InChIKeyHAPXPUZUFTVQCO-NSHDSACASA-N
MW227.74 g/mol
LogP2.67
Rot. Bonds3

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

(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 131397934) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
PubChem CID131397934
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
SMILESCc1ccc([C@H](N)C(C)(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-8-4-5-9(6-10(8)13)11(14)12(2,3)7-15/h4-6,11,15H,7,14H2,1-3H3/t11-/m0/s1
InChIKeyHAPXPUZUFTVQCO-NSHDSACASA-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 ≤ 500227.74
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-chlorophenol
CID 131387812
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248946
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dimethylphenol
CID 131427430
(4R)-4-amino-4-(3-chloro-4-methylphenyl)butan-1-ol
CID 171204447
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-fluorophenol
CID 131542060
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanamine
CID 103946952
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol (CID 131397934) is (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol is Cc1ccc([C@H](N)C(C)(C)CO)cc1Cl.
What is the InChIKey of (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is HAPXPUZUFTVQCO-NSHDSACASA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8-4-5-9(6-10(8)13)11(14)12(2,3)7-15/h4-6,11,15H,7,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 227.74 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 (3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 131397934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).