N,N'-bis(3-chlorophenyl)propanediamide

• ChemBase ID: 229181
• Molecular Formular: C15H12Cl2N2O2
• Molecular Mass: 323.17398
• Monoisotopic Mass: 322.02758299
• SMILES: C(=O)(CC(=O)Nc1cc(Cl)ccc1)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C15H12Cl2N2O2/c16-10-3-1-5-12(7-10)18-14(20)9-15(21)19-13-6-2-4-11(17)8-13/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: XZWOXAMUBVDXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(3-chlorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(3-chlorophenyl)propanediamide
• Synonyms: N,N'-Bis-(3-chloro-phenyl)-malonamide

Database IDs

• CAS Number: 17722-14-4
• MDL Number: MFCD00205136
• PubChem SID: 164285091
• PubChem CID: 458048

CALCULATED PROPERTIES

• Acid pKa: 13.080069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.745576
• LogD (pH = 7.4): 3.745575
• Log P: 3.745576
• Molar Refractivity: 85.152 cm^3
• Polarizability: 31.620373 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.007

Product Information

• Purity: 95%