N-[(4-aminophenyl)methyl]-4-bromobenzamide

• ChemBase ID: 272044
• Molecular Formular: C14H13BrN2O
• Molecular Mass: 305.16982
• Monoisotopic Mass: 304.02112505
• SMILES: C(=O)(NCc1ccc(N)cc1)c1ccc(cc1)Br
• Canonical SMILES: Nc1ccc(cc1)CNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C14H13BrN2O/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(16)8-2-10/h1-8H,9,16H2,(H,17,18)
• InChIKey: SNMJPZWMBURWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]-4-bromobenzamide
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]-4-bromobenzamide
• Synonyms: N-[(4-aminophenyl)methyl]-4-bromobenzamide

Database IDs

• MDL Number: MFCD11967166
• PubChem SID: 164327954
• PubChem CID: 39434561

CALCULATED PROPERTIES

• Acid pKa: 14.833794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6921608
• LogD (pH = 7.4): 2.7116082
• Log P: 2.7118618
• Molar Refractivity: 76.9689 cm^3
• Polarizability: 28.469633 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%