2-[(3-bromophenyl)amino]-N-(2-methylpropyl)propanamide

• ChemBase ID: 273302
• Molecular Formular: C13H19BrN2O
• Molecular Mass: 299.20676
• Monoisotopic Mass: 298.06807524
• SMILES: C(=O)(NCC(C)C)C(Nc1cc(Br)ccc1)C
• Canonical SMILES: CC(CNC(=O)C(Nc1cccc(c1)Br)C)C
• InChI: InChI=1S/C13H19BrN2O/c1-9(2)8-15-13(17)10(3)16-12-6-4-5-11(14)7-12/h4-7,9-10,16H,8H2,1-3H3,(H,15,17)
• InChIKey: UFVIXINPUMAEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)amino]-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: 2-[(3-bromophenyl)amino]-N-(2-methylpropyl)propanamide
• Synonyms: 2-[(3-bromophenyl)amino]-N-(2-methylpropyl)propanamide

Database IDs

• MDL Number: MFCD11176594
• PubChem SID: 164329212
• PubChem CID: 43086751

CALCULATED PROPERTIES

• Acid pKa: 14.878034
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9224222
• LogD (pH = 7.4): 2.922559
• Log P: 2.9225607
• Molar Refractivity: 74.9162 cm^3
• Polarizability: 28.314035 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%