2-bromo-N-[4-(2-phenylethoxy)phenyl]acetamide

• ChemBase ID: 32283
• Molecular Formular: C16H16BrNO2
• Molecular Mass: 334.20774
• Monoisotopic Mass: 333.03644076
• SMILES: C(=O)(Nc1ccc(cc1)OCCc1ccccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C16H16BrNO2/c17-12-16(19)18-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)
• InChIKey: XGIFQXIEDBHMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(2-phenylethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(2-phenylethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(phenethyloxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026565
• PubChem SID: 160995590
• PubChem CID: 46736616

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.179695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7892582
• LogD (pH = 7.4): 3.7892582
• Log P: 3.7892582
• Molar Refractivity: 84.4885 cm^3
• Polarizability: 31.718365 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false