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

• ChemBase ID: 770686
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: c1(c(OCC(CNC(CC)C)O)ccc(c1)C)C
• Canonical SMILES: CCC(NCC(COc1ccc(cc1C)C)O)C
• InChI: InChI=1S/C15H25NO2/c1-5-13(4)16-9-14(17)10-18-15-7-6-11(2)8-12(15)3/h6-8,13-14,16-17H,5,9-10H2,1-4H3
• InChIKey: XPPVIFBUJRERMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -2.68

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.088111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0635596
• LogD (pH = 7.4): 0.78336823
• Log P: 3.1435843
• Molar Refractivity: 74.9819 cm^3
• Polarizability: 29.57859 Å^3
• Polar Surface Area: 41.49 Å^2