(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol

C12H18ClNO2 — CID 171244642

IUPAC(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(Cl)cc1[C@@H](N)C(C)(C)CO
InChIInChI=1S/C12H18ClNO2/c1-12(2,7-15)11(14)9-6-8(13)4-5-10(9)16-3/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyOYDZUYPIPSYPQE-LLVKDONJSA-N
MW243.73 g/mol
LogP2.37
Rot. Bonds4

About (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol

(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 171244642) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
PubChem CID171244642
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(Cl)cc1[C@@H](N)C(C)(C)CO
InChIInChI=1S/C12H18ClNO2/c1-12(2,7-15)11(14)9-6-8(13)4-5-10(9)16-3/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyOYDZUYPIPSYPQE-LLVKDONJSA-N
XLogP2.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 56971852
1-(5-chloro-2-methoxyphenyl)-2-ethoxy-2-methylpropan-1-amine
CID 116726239
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244636
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171242892

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol (CID 171244642) is (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol is COc1ccc(Cl)cc1[C@@H](N)C(C)(C)CO.
What is the InChIKey of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is OYDZUYPIPSYPQE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,7-15)11(14)9-6-8(13)4-5-10(9)16-3/h4-6,11,15H,7,14H2,1-3H3/t11-/m1/s1.
What are the key properties of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 243.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171244642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).