1-(cycloheptylamino)-3-(2,4-dimethylphenoxy)propan-2-ol

• ChemBase ID: 314857
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: c1(c(OCC(CNC2CCCCCC2)O)ccc(c1)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC1CCCCCC1
• InChI: InChI=1S/C18H29NO2/c1-14-9-10-18(15(2)11-14)21-13-17(20)12-19-16-7-5-3-4-6-8-16/h9-11,16-17,19-20H,3-8,12-13H2,1-2H3
• InChIKey: BBNPKSTYDVSKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cycloheptylamino)-3-(2,4-dimethylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-(cycloheptylamino)-3-(2,4-dimethylphenoxy)propan-2-ol
• Synonyms: 1-(cycloheptylamino)-3-(2,4-dimethylphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8710352
• LogD (pH = 7.4): 1.5510225
• Log P: 4.0915184
• Molar Refractivity: 86.9057 cm^3
• Polarizability: 34.378094 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.33
• LOG S: -4.01
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6