2-bromo-N-[3-(2-phenylethoxy)phenyl]acetamide

• ChemBase ID: 32319
• Molecular Formular: C16H16BrNO2
• Molecular Mass: 334.20774
• Monoisotopic Mass: 333.03644076
• SMILES: C(=O)(Nc1cc(OCCc2ccccc2)ccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)OCCc1ccccc1
• InChI: InChI=1S/C16H16BrNO2/c17-12-16(19)18-14-7-4-8-15(11-14)20-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,18,19)
• InChIKey: NDPKJKSVCKZFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(2-phenylethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(2-phenylethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[3-(phenethyloxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026600
• PubChem SID: 160995626
• PubChem CID: 13018445

CALCULATED PROPERTIES

• Acid pKa: 13.295141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7892582
• LogD (pH = 7.4): 3.7892578
• Log P: 3.7892582
• Molar Refractivity: 84.4885 cm^3
• Polarizability: 31.719091 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false