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

• ChemBase ID: 32305
• Molecular Formular: C16H16BrNO3
• Molecular Mass: 350.20714
• Monoisotopic Mass: 349.03135538
• SMILES: C(=O)(Nc1cc(OCCOc2ccccc2)ccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C16H16BrNO3/c17-12-16(19)18-13-5-4-8-15(11-13)21-10-9-20-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,18,19)
• InChIKey: CKCHTVXFKHSMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026586
• PubChem SID: 160995612
• PubChem CID: 46736634

CALCULATED PROPERTIES

• Acid pKa: 13.294198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4201736
• LogD (pH = 7.4): 3.4201732
• Log P: 3.4201736
• Molar Refractivity: 85.6731 cm^3
• Polarizability: 32.518444 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