N-propyl-2-(propylamino)butanediamide

• ChemBase ID: 266373
• Molecular Formular: C10H21N3O2
• Molecular Mass: 215.29264
• Monoisotopic Mass: 215.16337693
• SMILES: C(C(=O)NCCC)C(C(=O)N)NCCC
• Canonical SMILES: CCCNC(=O)CC(C(=O)N)NCCC
• InChI: InChI=1S/C10H21N3O2/c1-3-5-12-8(10(11)15)7-9(14)13-6-4-2/h8,12H,3-7H2,1-2H3,(H2,11,15)(H,13,14)
• InChIKey: SBPJIKLDAXIVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-2-(propylamino)butanediamide
• IUPAC Traditional name: N-propyl-2-(propylamino)butanediamide
• Synonyms: N-propyl-2-(propylamino)butanediamide

Database IDs

• MDL Number: MFCD15209657
• PubChem SID: 164322283
• PubChem CID: 47002682

CALCULATED PROPERTIES

• Acid pKa: 15.920021
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1800694
• LogD (pH = 7.4): -1.48901
• Log P: -0.4194913
• Molar Refractivity: 58.3936 cm^3
• Polarizability: 23.107792 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.163

Product Information

• Purity: 95%