(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol

C13H20ClNO2 — CID 171270141

IUPAC(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1cc([C@H](N)[C@H](O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)8-5-6-9(14)10(7-8)17-4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyTXWAOOIIDRBNNN-RYUDHWBXSA-N
MW257.76 g/mol
LogP2.76
Rot. Bonds3

About (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol

(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171270141) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171270141
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1cc([C@H](N)[C@H](O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)8-5-6-9(14)10(7-8)17-4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m0/s1
InChIKeyTXWAOOIIDRBNNN-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

1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
CID 171160835
1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
CID 79698300
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
CID 105007084
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol (CID 171270141) is (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol is COc1cc([C@H](N)[C@H](O)C(C)(C)C)ccc1Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is TXWAOOIIDRBNNN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,3)12(16)11(15)8-5-6-9(14)10(7-8)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-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol?
(1S,2R)-1-amino-1-(4-chloro-3-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-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171270141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).