4-(aminomethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 239551
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=O)(NCc1ncccc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C14H15N3O/c15-9-11-4-6-12(7-5-11)14(18)17-10-13-3-1-2-8-16-13/h1-8H,9-10,15H2,(H,17,18)
• InChIKey: REXJXFNSSMMTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-(aminomethyl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-(aminomethyl)-N-(pyridin-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD09737371
• PubChem SID: 164295461
• PubChem CID: 16790594

CALCULATED PROPERTIES

• Acid pKa: 14.768729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2313673
• LogD (pH = 7.4): -1.1834719
• Log P: 0.7616032
• Molar Refractivity: 70.44 cm^3
• Polarizability: 27.059225 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%