[(4-chlorophenyl)(pyridin-3-yl)methyl](methyl)amine

• ChemBase ID: 271900
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: C(c1cnccc1)(c1ccc(cc1)Cl)NC
• Canonical SMILES: CNC(c1cccnc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2/c1-15-13(11-3-2-8-16-9-11)10-4-6-12(14)7-5-10/h2-9,13,15H,1H3
• InChIKey: ZCWNSRUAXBAJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)(pyridin-3-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)(pyridin-3-yl)methyl](methyl)amine
• Synonyms: [(4-chlorophenyl)(pyridin-3-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD12182007
• PubChem SID: 164327810
• PubChem CID: 43481394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.119615115
• LogD (pH = 7.4): 1.5475063
• Log P: 2.702207
• Molar Refractivity: 66.2367 cm^3
• Polarizability: 26.090612 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%