2-bromo-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylbenzamide

• ChemBase ID: 190688
• Molecular Formular: C16H16BrNO2
• Molecular Mass: 334.20774
• Monoisotopic Mass: 333.03644076
• SMILES: C(=O)(c1c(Br)cccc1)N(C[C@@H](c1ccccc1)O)C
• Canonical SMILES: O[C@H](c1ccccc1)CN(C(=O)c1ccccc1Br)C
• InChI: InChI=1S/C16H16BrNO2/c1-18(11-15(19)12-7-3-2-4-8-12)16(20)13-9-5-6-10-14(13)17/h2-10,15,19H,11H2,1H3/t15-/m0/s1
• InChIKey: XKJPPIHLKZRLLN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylbenzamide
• IUPAC Traditional name: 2-bromo-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylbenzamide

Database IDs

• PubChem SID: 164246598
• PubChem CID: 905154

CALCULATED PROPERTIES

• Acid pKa: 14.092559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1341288
• LogD (pH = 7.4): 3.134129
• Log P: 3.134129
• Molar Refractivity: 83.1277 cm^3
• Polarizability: 31.631245 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds