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

• ChemBase ID: 11344
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: C(=O)(c1cnccc1)NCCCNCc1ccccc1.Cl
• Canonical SMILES: O=C(c1cccnc1)NCCCNCc1ccccc1.Cl
• InChI: InChI=1S/C16H19N3O.ClH/c20-16(15-8-4-9-18-13-15)19-11-5-10-17-12-14-6-2-1-3-7-14;/h1-4,6-9,13,17H,5,10-12H2,(H,19,20);1H
• InChIKey: VYIJCTORDAHNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06620887
• PubChem SID: 160974651
• PubChem CID: 6456575

CALCULATED PROPERTIES

• Acid pKa: 13.846999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9485335
• LogD (pH = 7.4): -0.9763505
• Log P: 1.2499192
• Molar Refractivity: 80.0786 cm^3
• Polarizability: 30.754328 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