N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-3-carboxamide

• ChemBase ID: 11347
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: C(=O)(c1cnccc1)NCCCNCCCN(C)C
• Canonical SMILES: CN(CCCNCCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C14H24N4O/c1-18(2)11-5-9-15-8-4-10-17-14(19)13-6-3-7-16-12-13/h3,6-7,12,15H,4-5,8-11H2,1-2H3,(H,17,19)
• InChIKey: KPPFAKOQSQNCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-3-carboxamide
• Synonyms: N-[3-(3-Dimethylamino-propylamino)-propyl]-nicotinamide

Database IDs

• CAS Number: 404013-89-4
• MDL Number: MFCD03042549
• PubChem SID: 160974654
• PubChem CID: 1595813

CALCULATED PROPERTIES

• Acid pKa: 13.847164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.140481
• LogD (pH = 7.4): -3.9805605
• Log P: -0.39594966
• Molar Refractivity: 78.3505 cm^3
• Polarizability: 30.048018 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false