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

• ChemBase ID: 266846
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1ccc(cc1)CN)c1ccncc1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1ccncc1
• InChI: InChI=1S/C13H13N3O/c14-9-10-1-3-12(4-2-10)16-13(17)11-5-7-15-8-6-11/h1-8H,9,14H2,(H,16,17)
• InChIKey: WOFMFGNRCVFEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043877
• PubChem SID: 164322756
• PubChem CID: 16771576

CALCULATED PROPERTIES

• Acid pKa: 11.758368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0125551
• LogD (pH = 7.4): -1.0547888
• Log P: 0.9732266
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.404552 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%