N,N'-bis(3-methylbutyl)propanediamide

• ChemBase ID: 229128
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(C(=O)NCCC(C)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CC(=O)NCCC(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)5-7-14-12(16)9-13(17)15-8-6-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17)
• InChIKey: UCTJMAHVRZXADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(3-methylbutyl)propanediamide
• IUPAC Traditional name: N,N'-bis(3-methylbutyl)propanediamide
• Synonyms: N,N'-Bis-(3-methyl-butyl)-malonamide

Database IDs

• CAS Number: 126947-45-3
• MDL Number: MFCD03147305
• PubChem SID: 164285038
• PubChem CID: 2396523

CALCULATED PROPERTIES

• Acid pKa: 12.727479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7241858
• LogD (pH = 7.4): 1.7241838
• Log P: 1.7241858
• Molar Refractivity: 69.27 cm^3
• Polarizability: 27.091818 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%