N-(4-chlorophenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 273845
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CNCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CNCc1cccnc1
• InChI: InChI=1S/C14H14ClN3O/c15-12-3-5-13(6-4-12)18-14(19)10-17-9-11-2-1-7-16-8-11/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: YHPJWFOFTRZCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N-(4-chlorophenyl)-2-[(pyridin-3-ylmethyl)amino]acetamide

Database IDs

• MDL Number: MFCD12549929
• PubChem SID: 164329755
• PubChem CID: 30051155

CALCULATED PROPERTIES

• Acid pKa: 13.459967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4157201
• LogD (pH = 7.4): 1.2936575
• Log P: 1.830252
• Molar Refractivity: 76.3158 cm^3
• Polarizability: 29.128998 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%