(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride

C9H12BrCl2NO — CID 171223578

IUPAC(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H11BrClNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyVOHXOEBXBKEOLI-FVGYRXGTSA-N
MW301.01 g/mol
LogP2.91
Rot. Bonds3

About (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride (PubChem CID 171223578) has the molecular formula C9H12BrCl2NO and a molecular weight of 301.01 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
PubChem CID171223578
Molecular FormulaC9H12BrCl2NO
Molecular Weight301.01 g/mol
Exact Mass298.95
IUPAC Name(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(Br)ccc1Cl
InChIInChI=1S/C9H11BrClNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyVOHXOEBXBKEOLI-FVGYRXGTSA-N
XLogP2.91
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.01
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
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(3S)-3-amino-3-(2-chloro-5-fluorophenyl)propan-1-ol;hydrochloride
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CID 171220171
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CID 83988607

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride (CID 171223578) is (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride is Cl.N[C@@H](CCO)c1cc(Br)ccc1Cl.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride?
The InChIKey is VOHXOEBXBKEOLI-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H11BrClNO.ClH/c10-6-1-2-8(11)7(5-6)9(12)3-4-13;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 301.01 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171223578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).