N,N'-bis[(4-chlorophenyl)methyl]propanediamide

• ChemBase ID: 229124
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: C(C(=O)NCc1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CC(=O)NCc1ccc(cc1)Cl)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H16Cl2N2O2/c18-14-5-1-12(2-6-14)10-20-16(22)9-17(23)21-11-13-3-7-15(19)8-4-13/h1-8H,9-11H2,(H,20,22)(H,21,23)
• InChIKey: GGYWOIPZKODLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis[(4-chlorophenyl)methyl]propanediamide
• IUPAC Traditional name: N,N'-bis[(4-chlorophenyl)methyl]propanediamide
• Synonyms: N,N'-Bis-(4-chloro-benzyl)-malonamide

Database IDs

• MDL Number: MFCD03147303
• PubChem SID: 164285034
• PubChem CID: 2404770

CALCULATED PROPERTIES

• Acid pKa: 12.651233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1593852
• LogD (pH = 7.4): 3.1593828
• Log P: 3.1593852
• Molar Refractivity: 91.2604 cm^3
• Polarizability: 35.297947 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%