3-amino-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 123528
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(NCc1cnccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C13H13N3O/c14-12-5-1-4-11(7-12)13(17)16-9-10-3-2-6-15-8-10/h1-8H,9,14H2,(H,16,17)
• InChIKey: CKDOJCKBQWSURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-amino-N-(pyridin-3-ylmethyl)benzamide

Database IDs

• PubChem SID: 162217881
• PubChem CID: 308742

CALCULATED PROPERTIES

• Acid pKa: 15.049975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6511379
• LogD (pH = 7.4): 0.724401
• Log P: 0.7254369
• Molar Refractivity: 67.1892 cm^3
• Polarizability: 24.831861 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true