N,N'-bis(3,4-dimethylphenyl)propanediamide

• ChemBase ID: 229180
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-12-5-7-16(9-14(12)3)20-18(22)11-19(23)21-17-8-6-13(2)15(4)10-17/h5-10H,11H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: FPKMDVFAXRQSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(3,4-dimethylphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(3,4-dimethylphenyl)propanediamide
• Synonyms: N,N'-Bis-(3,4-dimethyl-phenyl)-malonamide

Database IDs

• MDL Number: MFCD03965859
• PubChem SID: 164285090
• PubChem CID: 228389

CALCULATED PROPERTIES

• Acid pKa: 13.525747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.591172
• LogD (pH = 7.4): 4.5911717
• Log P: 4.591172
• Molar Refractivity: 95.7072 cm^3
• Polarizability: 34.89833 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.961

Product Information

• Purity: 95%