N-[4-(aminomethyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 266730
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(c1cnccc1)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C13H13N3O/c14-8-10-3-5-12(6-4-10)16-13(17)11-2-1-7-15-9-11/h1-7,9H,8,14H2,(H,16,17)
• InChIKey: ZIHQLBRCIDRRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]pyridine-3-carboxamide
• Synonyms: N-[4-(aminomethyl)phenyl]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09047156
• PubChem SID: 164322640
• PubChem CID: 16774757

CALCULATED PROPERTIES

• Acid pKa: 11.52904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0162282
• LogD (pH = 7.4): -1.0545974
• Log P: 0.9732266
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.404573 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%