3-({[(4-ethoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase ID: 501572
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(CNCc2ccc(cc2)OCC)cccn1)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)CNCc1cccnc1N(C)C
• InChI: InChI=1S/C17H23N3O/c1-4-21-16-9-7-14(8-10-16)12-18-13-15-6-5-11-19-17(15)20(2)3/h5-11,18H,4,12-13H2,1-3H3
• InChIKey: WMDTXTUQVFPMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-ethoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(4-ethoxyphenyl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• Synonyms: 3-{[(4-ethoxybenzyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18876587
• LogD (pH = 7.4): 1.9444636
• Log P: 2.9400334
• Molar Refractivity: 87.7156 cm^3
• Polarizability: 33.426113 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.35
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4