2-{[(4-bromophenyl)methyl]amino}acetamide

• ChemBase ID: 260785
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: C(=O)(N)CNCc1ccc(Br)cc1
• Canonical SMILES: NC(=O)CNCc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)5-12-6-9(11)13/h1-4,12H,5-6H2,(H2,11,13)
• InChIKey: NQZMMTNIHLKPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]amino}acetamide
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]amino}acetamide
• Synonyms: 2-{[(4-bromophenyl)methyl]amino}acetamide

Database IDs

• MDL Number: MFCD09050438
• PubChem SID: 164316695
• PubChem CID: 16777969

CALCULATED PROPERTIES

• Acid pKa: 15.042001
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.549423
• LogD (pH = 7.4): 0.1844462
• Log P: 0.971388
• Molar Refractivity: 54.8356 cm^3
• Polarizability: 21.38497 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%