4-(bromomethyl)-N-(4-methoxyphenyl)benzamide

• ChemBase ID: 245623
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: C(=O)(Nc1ccc(cc1)OC)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C15H14BrNO2/c1-19-14-8-6-13(7-9-14)17-15(18)12-4-2-11(10-16)3-5-12/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: JFAITGRHGWJZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N-(4-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-(bromomethyl)-N-(4-methoxyphenyl)benzamide
• Synonyms: 4-(bromomethyl)-N-(4-methoxyphenyl)benzamide

Database IDs

• MDL Number: MFCD06655309
• PubChem SID: 164301533
• PubChem CID: 4961856

CALCULATED PROPERTIES

• Acid pKa: 11.93657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6801965
• LogD (pH = 7.4): 3.6801846
• Log P: 3.6801968
• Molar Refractivity: 80.9051 cm^3
• Polarizability: 29.934889 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.507

Product Information

• Purity: 95%