2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol

• ChemBase ID: 784072
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: N1(CC(N(Cc2ccc(CCC(O)(C)C)cc2)C)CC1)C
• Canonical SMILES: CN1CCC(C1)N(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2,21)11-9-15-5-7-16(8-6-15)13-20(4)17-10-12-19(3)14-17/h5-8,17,21H,9-14H2,1-4H3
• InChIKey: WZJQKQHDZPBAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[methyl(1-methyl-3-pyrrolidinyl)amino]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0906038
• LogD (pH = 7.4): 0.38738394
• Log P: 2.5445209
• Molar Refractivity: 90.4153 cm^3
• Polarizability: 35.325314 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.27
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6