N,N'-dibenzylpropanediamide

• ChemBase ID: 229205
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(CC(=O)NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-16(18-12-14-7-3-1-4-8-14)11-17(21)19-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,19,21)
• InChIKey: RHHVWHPMKFVUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dibenzylpropanediamide
• IUPAC Traditional name: N,N'-dibenzylpropanediamide
• Synonyms: N,N'-Dibenzyl-malonamide

Database IDs

• CAS Number: 10255-99-9
• MDL Number: MFCD00420018
• PubChem SID: 164285115
• PubChem CID: 735256

CALCULATED PROPERTIES

• Acid pKa: 12.695688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9512959
• LogD (pH = 7.4): 1.9512937
• Log P: 1.9512959
• Molar Refractivity: 81.6508 cm^3
• Polarizability: 31.542593 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%