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

• ChemBase ID: 49957
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(NCc1ncccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)NCc1ccccn1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-10-7-9(13)12-6-8-4-2-3-5-11-8;/h2-5,10H,6-7H2,1H3,(H,12,13);1H
• InChIKey: KOFZKFXLLYEMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562789
• PubChem SID: 162054720
• PubChem CID: 56832232

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false