2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide hydrochloride

• ChemBase ID: 49983
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(NCc1ccncc1)CNC.Cl
• Canonical SMILES: CNCC(=O)NCc1ccncc1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-10-7-9(13)12-6-8-2-4-11-5-3-8;/h2-5,10H,6-7H2,1H3,(H,12,13);1H
• InChIKey: SPIRLRHJYHAHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide hydrochloride
• Synonyms: 2-(Methylamino)-N-(4-pyridinylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562806
• PubChem SID: 162054746
• PubChem CID: 56832244

CALCULATED PROPERTIES

• Acid pKa: 15.058911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8720021
• LogD (pH = 7.4): -2.207245
• Log P: -0.79136103
• Molar Refractivity: 49.9526 cm^3
• Polarizability: 19.525566 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