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

• ChemBase ID: 32311
• Molecular Formular: C17H18BrNO2
• Molecular Mass: 348.23432
• Monoisotopic Mass: 347.05209082
• SMILES: C(=O)(Nc1cc(OCCCc2ccccc2)ccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C17H18BrNO2/c18-13-17(20)19-15-9-4-10-16(12-15)21-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,19,20)
• InChIKey: BTFYBUZELFSPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026592
• PubChem SID: 160995618
• PubChem CID: 46736640

CALCULATED PROPERTIES

• Acid pKa: 13.295292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.233827
• LogD (pH = 7.4): 4.2338266
• Log P: 4.233827
• Molar Refractivity: 89.0895 cm^3
• Polarizability: 33.54951 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false