[(6-chloropyridin-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 569294
• Molecular Formular: C16H17ClN2
• Molecular Mass: 272.77258
• Monoisotopic Mass: 272.10802623
• SMILES: n1c(Cl)ccc(c1)CN(C/C=C/c1ccccc1)C
• Canonical SMILES: CN(Cc1ccc(nc1)Cl)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H17ClN2/c1-19(13-15-9-10-16(17)18-12-15)11-5-8-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3/b8-5+
• InChIKey: ZSEFIRPMBQXKCA-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloropyridin-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: [(6-chloropyridin-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-phenylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5183396
• LogD (pH = 7.4): 3.2621849
• Log P: 3.8555808
• Molar Refractivity: 83.2411 cm^3
• Polarizability: 31.537365 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -3.3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5