(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol

C12H17BrClNO — CID 171267713

IUPAC(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNO/c1-2-3-4-11(16)12(15)9-7-8(14)5-6-10(9)13/h5-7,11-12,16H,2-4,15H2,1H3/t11-,12+/m1/s1
InChIKeySIWCSAJREAFDPI-NEPJUHHUSA-N
MW306.63 g/mol
LogP3.65
Rot. Bonds5

About (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol

(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol (PubChem CID 171267713) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
PubChem CID171267713
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNO/c1-2-3-4-11(16)12(15)9-7-8(14)5-6-10(9)13/h5-7,11-12,16H,2-4,15H2,1H3/t11-,12+/m1/s1
InChIKeySIWCSAJREAFDPI-NEPJUHHUSA-N
XLogP3.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)pentan-2-ol;hydrochloride
CID 171262038
(1S,2R)-1-amino-1-(2-bromo-4-chlorophenyl)pentan-2-ol;hydrochloride
CID 171267737
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol (CID 171267713) is (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol is CCCC[C@@H](O)[C@@H](N)c1cc(Cl)ccc1Br.
What is the InChIKey of (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol?
The InChIKey is SIWCSAJREAFDPI-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-2-3-4-11(16)12(15)9-7-8(14)5-6-10(9)13/h5-7,11-12,16H,2-4,15H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol?
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol has a molecular weight of 306.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol is sourced from PubChem (CID 171267713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).