ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 743590
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c1(CN(Cc2ccncc2)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccncc1)CC
• InChI: InChI=1S/C18H22N2O/c1-3-13-21-18-8-6-5-7-17(18)15-20(4-2)14-16-9-11-19-12-10-16/h3,5-12H,1,4,13-15H2,2H3
• InChIKey: XWOFTRVYURJENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: N-[2-(allyloxy)benzyl]-N-(pyridin-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0896473
• LogD (pH = 7.4): 2.8174555
• Log P: 3.3518298
• Molar Refractivity: 87.4309 cm^3
• Polarizability: 33.914806 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -1.91
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8