4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 351362
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: C1(CC1)(CN(Cc1ccc(CCC(O)(C)C)cc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H29NO2/c1-17(2,21)9-8-15-4-6-16(7-5-15)12-19(3)13-18(14-20)10-11-18/h4-7,20-21H,8-14H2,1-3H3
• InChIKey: MEKVJNNKXITNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(4-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7163118
• LogD (pH = 7.4): 0.9023516
• Log P: 2.4554813
• Molar Refractivity: 87.9444 cm^3
• Polarizability: 34.39367 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -2.08
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8