2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol

• ChemBase ID: 373000
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: c1(cc(ccc1O)c1ccccc1)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)c1ccccc1)CC(=C)C
• InChI: InChI=1S/C19H23NO/c1-4-20(13-15(2)3)14-18-12-17(10-11-19(18)21)16-8-6-5-7-9-16/h5-12,21H,2,4,13-14H2,1,3H3
• InChIKey: GJDTVGQFMNRKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol
• IUPAC Traditional name: 2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-4-phenylphenol
• Synonyms: 3-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.196567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2894205
• LogD (pH = 7.4): 2.705373
• Log P: 3.4495678
• Molar Refractivity: 89.9111 cm^3
• Polarizability: 36.21195 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.89
• LOG S: -3.2
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5