N,N'-bis(4-bromophenyl)propanediamide

• ChemBase ID: 229170
• Molecular Formular: C15H12Br2N2O2
• Molecular Mass: 412.07598
• Monoisotopic Mass: 409.92655163
• SMILES: C(=O)(CC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C15H12Br2N2O2/c16-10-1-5-12(6-2-10)18-14(20)9-15(21)19-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: PRVAKTGWODYESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-bromophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-bromophenyl)propanediamide
• Synonyms: N,N'-Bis-(4-bromo-phenyl)-malonamide

Database IDs

• CAS Number: 105678-71-5
• MDL Number: MFCD00419235
• PubChem SID: 164285080
• PubChem CID: 2306420

CALCULATED PROPERTIES

• Acid pKa: 13.278869
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0749917
• LogD (pH = 7.4): 4.074991
• Log P: 4.0749917
• Molar Refractivity: 90.788 cm^3
• Polarizability: 33.574047 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.307

Product Information

• Purity: 95%