2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzonitrile

• ChemBase ID: 774839
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: N#Cc1c(CN(Cc2c(OC)cccc2)CC=C)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C#N)Cc1ccccc1OC
• InChI: InChI=1S/C19H20N2O/c1-3-12-21(14-17-9-5-4-8-16(17)13-20)15-18-10-6-7-11-19(18)22-2/h3-11H,1,12,14-15H2,2H3
• InChIKey: ZIJHJNZVGRLKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzonitrile
• Synonyms: 2-{[allyl(2-methoxybenzyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2466028
• LogD (pH = 7.4): 4.0389476
• Log P: 4.0687904
• Molar Refractivity: 90.5608 cm^3
• Polarizability: 34.80419 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.01
• LOG S: -4.01
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 7