1-(4-chloro-3-methylphenoxy)-3-[(1-cyclopropylethyl)amino]propan-2-ol

• ChemBase ID: 764348
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: C1(CC1)C(NCC(COc1cc(c(cc1)Cl)C)O)C
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(C1CC1)C
• InChI: InChI=1S/C15H22ClNO2/c1-10-7-14(5-6-15(10)16)19-9-13(18)8-17-11(2)12-3-4-12/h5-7,11-13,17-18H,3-4,8-9H2,1-2H3
• InChIKey: FFPIEKXCBNEKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenoxy)-3-[(1-cyclopropylethyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(4-chloro-3-methylphenoxy)-3-[(1-cyclopropylethyl)amino]propan-2-ol
• Synonyms: 1-(4-chloro-3-methylphenoxy)-3-[(1-cyclopropylethyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075121626
• LogD (pH = 7.4): 0.73508126
• Log P: 3.1354547
• Molar Refractivity: 77.4149 cm^3
• Polarizability: 30.775837 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: 3.38
• LOG S: -3.14
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7