3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase ID: 714510
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(c(nccc1)NC)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccnc1NC)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O/c1-4-12-21(13-15-8-5-6-10-17(15)22-3)14-16-9-7-11-20-18(16)19-2/h4-11H,1,12-14H2,2-3H3,(H,19,20)
• InChIKey: PMZZOJVFHRMPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine
• Synonyms: 3-{[allyl(2-methoxybenzyl)amino]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6794108
• LogD (pH = 7.4): 2.9575884
• Log P: 3.0622575
• Molar Refractivity: 93.1896 cm^3
• Polarizability: 35.036266 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.27
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 8