2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzonitrile

• ChemBase ID: 531401
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N#Cc1c(CN(Cc2cc(OCC)ccc2)CCO)cccc1
• Canonical SMILES: OCCN(Cc1ccccc1C#N)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H22N2O2/c1-2-23-19-9-5-6-16(12-19)14-21(10-11-22)15-18-8-4-3-7-17(18)13-20/h3-9,12,22H,2,10-11,14-15H2,1H3
• InChIKey: ARUBKXHYTBCOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzonitrile
• Synonyms: 2-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5959485
• LogD (pH = 7.4): 2.8862698
• Log P: 3.0042465
• Molar Refractivity: 92.439 cm^3
• Polarizability: 35.628254 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.45
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 8