2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 124742
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(NCc1ncccc1)CNC
• Canonical SMILES: CNCC(=O)NCc1ccccn1
• InChI: InChI=1S/C9H13N3O/c1-10-7-9(13)12-6-8-4-2-3-5-11-8/h2-5,10H,6-7H2,1H3,(H,12,13)
• InChIKey: QEJUHTPNAXYQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-(methylamino)-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 162219095
• PubChem CID: 24694248

CALCULATED PROPERTIES

• Acid pKa: 13.672649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6987967
• LogD (pH = 7.4): -2.1243405
• Log P: -0.7098891
• Molar Refractivity: 49.4304 cm^3
• Polarizability: 19.52666 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true