N,N'-bis(2-methylphenyl)propanediamide

• ChemBase ID: 229175
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C17H18N2O2/c1-12-7-3-5-9-14(12)18-16(20)11-17(21)19-15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: GSHUBUJGAXACFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-methylphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2-methylphenyl)propanediamide
• Synonyms: N,N'-Di-o-tolyl-malonamide

Database IDs

• CAS Number: 10378-79-7
• MDL Number: MFCD00419234
• PubChem SID: 164285085
• PubChem CID: 854344

CALCULATED PROPERTIES

• Acid pKa: 13.413887
• 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: 31.370203 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%