benzyl[(2-chloropyridin-3-yl)methyl]methylamine

• ChemBase ID: 314340
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: c1(c(nccc1)Cl)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cccnc1Cl)Cc1ccccc1
• InChI: InChI=1S/C14H15ClN2/c1-17(10-12-6-3-2-4-7-12)11-13-8-5-9-16-14(13)15/h2-9H,10-11H2,1H3
• InChIKey: XNOWFLCGMUUJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2-chloropyridin-3-yl)methyl]methylamine
• IUPAC Traditional name: benzyl[(2-chloropyridin-3-yl)methyl]methylamine
• Synonyms: N-benzyl-1-(2-chloropyridin-3-yl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7166508
• LogD (pH = 7.4): 3.0942078
• Log P: 3.245665
• Molar Refractivity: 72.9225 cm^3
• Polarizability: 28.0099 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -2.59
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4