3-amino-N-(4-bromo-2-methylphenyl)propanamide

• ChemBase ID: 268117
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CCN
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C10H13BrN2O/c1-7-6-8(11)2-3-9(7)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: MEHJCODAEDSSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-bromo-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(4-bromo-2-methylphenyl)propanamide
• Synonyms: 3-amino-N-(4-bromo-2-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD09726273
• PubChem SID: 164324027
• PubChem CID: 22692092

CALCULATED PROPERTIES

• Acid pKa: 14.234463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1280121
• LogD (pH = 7.4): 0.09481989
• Log P: 1.8060131
• Molar Refractivity: 61.6441 cm^3
• Polarizability: 23.124058 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%