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

• ChemBase ID: 49961
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: C(=O)(NCc1ncccc1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: O=C(C(Cc1ccccc1)N)NCc1ccccn1.Cl
• InChI: InChI=1S/C15H17N3O.ClH/c16-14(10-12-6-2-1-3-7-12)15(19)18-11-13-8-4-5-9-17-13;/h1-9,14H,10-11,16H2,(H,18,19);1H
• InChIKey: SHWNGDMUKKAOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562793
• PubChem SID: 162054724
• PubChem CID: 56832236

CALCULATED PROPERTIES

• Acid pKa: 13.69802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3321201
• LogD (pH = 7.4): 0.3794066
• Log P: 1.0826211
• Molar Refractivity: 73.7687 cm^3
• Polarizability: 29.129042 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false