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

C13H20ClNO2 — CID 171271304

IUPAC(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(Cl)cc1[C@H](N)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyWUAGCIXOVRTXAY-RYUDHWBXSA-N
MW257.76 g/mol
LogP2.76
Rot. Bonds3

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

(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171271304) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171271304
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(Cl)cc1[C@H](N)[C@H](O)C(C)(C)C
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyWUAGCIXOVRTXAY-RYUDHWBXSA-N
XLogP2.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)propan-2-ol
CID 130749346
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262534
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
CID 171265620
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol (CID 171271304) is (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol is COc1ccc(Cl)cc1[C@H](N)[C@H](O)C(C)(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is WUAGCIXOVRTXAY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)9-7-8(14)5-6-10(9)17-4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol?
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171271304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).