N-[3-(methylamino)propyl]pyridine-2-carboxamide

• ChemBase ID: 14649
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: c1(C(=O)NCCCNC)ccccn1
• Canonical SMILES: CNCCCNC(=O)c1ccccn1
• InChI: InChI=1S/C10H15N3O/c1-11-6-4-8-13-10(14)9-5-2-3-7-12-9/h2-3,5,7,11H,4,6,8H2,1H3,(H,13,14)
• InChIKey: KTCLJYAMKRNDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(methylamino)propyl]pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid (3-methylamino-propyl)-amide

Database IDs

• MDL Number: MFCD03674485
• PubChem SID: 160977956
• PubChem CID: 1845802

CALCULATED PROPERTIES

• Acid pKa: 14.583926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3180494
• LogD (pH = 7.4): -2.805328
• Log P: -0.0887036
• Molar Refractivity: 55.094 cm^3
• Polarizability: 21.159775 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false