2-amino-2-methyl-N-(pyridin-3-ylmethyl)propanamide hydrochloride

• ChemBase ID: 49934
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: C(=O)(NCc1cnccc1)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)NCc1cccnc1.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-10(2,11)9(14)13-7-8-4-3-5-12-6-8;/h3-6H,7,11H2,1-2H3,(H,13,14);1H
• InChIKey: XQFGRPFEJBRYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-N-(pyridin-3-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-2-methyl-N-(pyridin-3-ylmethyl)propanamide hydrochloride
• Synonyms: 2-Amino-2-methyl-N-(3-pyridinylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562774
• PubChem SID: 162054697
• PubChem CID: 56832223

CALCULATED PROPERTIES

• Acid pKa: 15.058957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0784867
• LogD (pH = 7.4): -1.4828596
• Log P: -0.22241129
• Molar Refractivity: 54.3852 cm^3
• Polarizability: 21.366432 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false