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

• ChemBase ID: 49935
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: C(=O)(NCc1cnccc1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: O=C(C(Cc1ccccc1)N)NCc1cccnc1.Cl
• InChI: InChI=1S/C15H17N3O.ClH/c16-14(9-12-5-2-1-3-6-12)15(19)18-11-13-7-4-8-17-10-13;/h1-8,10,14H,9,11,16H2,(H,18,19);1H
• InChIKey: BMTQNBPXSFULOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562775
• PubChem SID: 162054698
• PubChem CID: 56832224

CALCULATED PROPERTIES

• Acid pKa: 15.15907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4681752
• LogD (pH = 7.4): 0.29713053
• Log P: 1.0011492
• Molar Refractivity: 74.2909 cm^3
• Polarizability: 29.12818 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