(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride

C12H18BrCl2NO — CID 171262032

IUPAC(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(14)4-5-9(8)13;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyUKVGRLDOJCDUIB-NDXYWBNTSA-N
MW343.09 g/mol
LogP3.93
Rot. Bonds2

About (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171262032) has the molecular formula C12H18BrCl2NO and a molecular weight of 343.09 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171262032
Molecular FormulaC12H18BrCl2NO
Molecular Weight343.09 g/mol
Exact Mass340.99
IUPAC Name(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1Br.Cl
InChIInChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(14)4-5-9(8)13;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyUKVGRLDOJCDUIB-NDXYWBNTSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)pentan-2-ol;hydrochloride
CID 171262038
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829
(1S,2R)-2-amino-2-(2-bromo-5-chlorophenyl)-1-cyclopropylethanol;hydrochloride
CID 171262023
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171261698
(1R)-1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240921
(2S)-2-amino-2-(2-bromo-5-chlorophenyl)ethanol;hydrochloride
CID 171203752
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride (CID 171262032) is (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride is CC(C)(C)[C@H](O)[C@H](N)c1cc(Cl)ccc1Br.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is UKVGRLDOJCDUIB-NDXYWBNTSA-N. The full InChI is InChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(14)4-5-9(8)13;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 343.09 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171262032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).