3-{[2-(4-methoxyphenoxy)ethyl]amino}-2,2-dimethylpropan-1-ol

• ChemBase ID: 436035
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: C(CNCCOc1ccc(cc1)OC)(CO)(C)C
• Canonical SMILES: OCC(CNCCOc1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C14H23NO3/c1-14(2,11-16)10-15-8-9-18-13-6-4-12(17-3)5-7-13/h4-7,15-16H,8-11H2,1-3H3
• InChIKey: JEESBKVRIRFGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methoxyphenoxy)ethyl]amino}-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-{[2-(4-methoxyphenoxy)ethyl]amino}-2,2-dimethylpropan-1-ol
• Synonyms: 3-{[2-(4-methoxyphenoxy)ethyl]amino}-2,2-dimethylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5070459
• LogD (pH = 7.4): -0.27824837
• Log P: 1.6350328
• Molar Refractivity: 71.6258 cm^3
• Polarizability: 28.556433 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -1.99
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8