1-(2,4-dimethylphenoxy)-3-[(3-methylbutan-2-yl)amino]propan-2-ol

• ChemBase ID: 611305
• Molecular Formular: C16H27NO2
• Molecular Mass: 265.39108
• Monoisotopic Mass: 265.20417911
• SMILES: c1(c(OCC(CNC(C(C)C)C)O)ccc(c1)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(C(C)C)C
• InChI: InChI=1S/C16H27NO2/c1-11(2)14(5)17-9-15(18)10-19-16-7-6-12(3)8-13(16)4/h6-8,11,14-15,17-18H,9-10H2,1-5H3
• InChIKey: MGKSLIGLWWQANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenoxy)-3-[(3-methylbutan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(2,4-dimethylphenoxy)-3-[(3-methylbutan-2-yl)amino]propan-2-ol
• Synonyms: 1-(2,4-dimethylphenoxy)-3-[(1,2-dimethylpropyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29109088
• LogD (pH = 7.4): 1.0153815
• Log P: 3.508557
• Molar Refractivity: 79.4535 cm^3
• Polarizability: 31.42331 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -3.12
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7