2-bromo-N-[2-(2-phenoxyethoxy)phenyl]acetamide

• ChemBase ID: 32309
• Molecular Formular: C16H16BrNO3
• Molecular Mass: 350.20714
• Monoisotopic Mass: 349.03135538
• SMILES: N(c1c(OCCOc2ccccc2)cccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C16H16BrNO3/c17-12-16(19)18-14-8-4-5-9-15(14)21-11-10-20-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19)
• InChIKey: XCUKOCSCCMSUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026590
• PubChem SID: 160995616
• PubChem CID: 46736638

CALCULATED PROPERTIES

• Acid pKa: 12.125603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4201734
• LogD (pH = 7.4): 3.4201658
• Log P: 3.4201736
• Molar Refractivity: 85.6731 cm^3
• Polarizability: 32.51966 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false