N-benzyl-2-chloro-N-methylpyridine-3-carboxamide

• ChemBase ID: 48549
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(c1c(nccc1)Cl)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cccnc1Cl)Cc1ccccc1
• InChI: InChI=1S/C14H13ClN2O/c1-17(10-11-6-3-2-4-7-11)14(18)12-8-5-9-16-13(12)15/h2-9H,10H2,1H3
• InChIKey: QSASVEMYSWJRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-methylpyridine-3-carboxamide
• Synonyms: N-Benzyl-2-chloro-N-methylnicotinamide

Database IDs

• MDL Number: MFCD09808525
• PubChem SID: 162053312
• PubChem CID: 20115282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6022594
• LogD (pH = 7.4): 2.6022608
• Log P: 2.6022608
• Molar Refractivity: 73.2516 cm^3
• Polarizability: 27.484072 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false