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

• ChemBase ID: 229169
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H18N2O2/c1-12-3-7-14(8-4-12)18-16(20)11-17(21)19-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: CIGKFIJIRVGTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-methylphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-methylphenyl)propanediamide
• Synonyms: N,N'-Di-p-tolyl-malonamide

Database IDs

• CAS Number: 5469-94-3
• MDL Number: MFCD00419232
• PubChem SID: 164285079
• PubChem CID: 95277

CALCULATED PROPERTIES

• Acid pKa: 13.51882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5643294
• LogD (pH = 7.4): 3.564329
• Log P: 3.5643294
• Molar Refractivity: 85.6248 cm^3
• Polarizability: 31.368279 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%