(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide

C9H13Br2NO — CID 45263168

IUPAC(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide
SMILESBr.N[C@@H](CBr)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H12BrNO.BrH/c10-6-8(11)9(12)7-4-2-1-3-5-7;/h1-5,8-9,12H,6,11H2;1H/t8-,9-;/m0./s1
InChIKeyQUSXTYRABSIQAD-OZZZDHQUSA-N
MW311.02 g/mol
LogP2.02
Rot. Bonds3

About (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide

(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide (PubChem CID 45263168) has the molecular formula C9H13Br2NO and a molecular weight of 311.02 g/mol. Its IUPAC name is (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide.

Molecular Properties

Compound Name(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide
PubChem CID45263168
Molecular FormulaC9H13Br2NO
Molecular Weight311.02 g/mol
Exact Mass308.94
IUPAC Name(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide
SMILESBr.N[C@@H](CBr)[C@@H](O)c1ccccc1
InChIInChI=1S/C9H12BrNO.BrH/c10-6-8(11)9(12)7-4-2-1-3-5-7;/h1-5,8-9,12H,6,11H2;1H/t8-,9-;/m0./s1
InChIKeyQUSXTYRABSIQAD-OZZZDHQUSA-N
XLogP2.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.02
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide?
The IUPAC name of (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide (CID 45263168) is (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide.
What is the SMILES notation for (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide?
The canonical SMILES for (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide is Br.N[C@@H](CBr)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide?
The InChIKey is QUSXTYRABSIQAD-OZZZDHQUSA-N. The full InChI is InChI=1S/C9H12BrNO.BrH/c10-6-8(11)9(12)7-4-2-1-3-5-7;/h1-5,8-9,12H,6,11H2;1H/t8-,9-;/m0./s1.
What are the key properties of (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide?
(1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide has a molecular weight of 311.02 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-3-bromo-1-phenylpropan-1-ol;hydrobromide is sourced from PubChem (CID 45263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).