N-[3-(benzylamino)propyl]pyridine-4-carboxamide

• ChemBase ID: 11345
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: C(=O)(c1ccncc1)NCCCNCc1ccccc1
• Canonical SMILES: O=C(c1ccncc1)NCCCNCc1ccccc1
• InChI: InChI=1S/C16H19N3O/c20-16(15-7-11-17-12-8-15)19-10-4-9-18-13-14-5-2-1-3-6-14/h1-3,5-8,11-12,18H,4,9-10,13H2,(H,19,20)
• InChIKey: OGTYBPYVHPQGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylamino)propyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(benzylamino)propyl]pyridine-4-carboxamide
• Synonyms: N-(3-Benzylamino-propyl)-isonicotinamide

Database IDs

• MDL Number: MFCD02735620
• PubChem SID: 160974652
• PubChem CID: 562126

CALCULATED PROPERTIES

• Acid pKa: 14.174052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.946594
• LogD (pH = 7.4): -0.9763269
• Log P: 1.2499192
• Molar Refractivity: 80.0786 cm^3
• Polarizability: 30.753645 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false