2-bromo-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 32418
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(NCc1ccc(OC(C)C)cc1)CBr
• Canonical SMILES: BrCC(=O)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C12H16BrNO2/c1-9(2)16-11-5-3-10(4-6-11)8-14-12(15)7-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: AIONADUCJPOYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-bromo-N-[(4-isopropoxyphenyl)methyl]acetamide
• Synonyms: 2-Bromo-N-(4-isopropoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD12026688
• PubChem SID: 160995725
• PubChem CID: 23624878

CALCULATED PROPERTIES

• Acid pKa: 13.045462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2564116
• LogD (pH = 7.4): 2.2564108
• Log P: 2.2564116
• Molar Refractivity: 67.3425 cm^3
• Polarizability: 25.964039 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false