1-[(butan-2-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase ID: 326717
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: c1c(OCC(CNC(CC)C)O)cccc1OC
• Canonical SMILES: CCC(NCC(COc1cccc(c1)OC)O)C
• InChI: InChI=1S/C14H23NO3/c1-4-11(2)15-9-12(16)10-18-14-7-5-6-13(8-14)17-3/h5-8,11-12,15-16H,4,9-10H2,1-3H3
• InChIKey: DKKSGKTWOPLXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2480737
• LogD (pH = 7.4): -0.40114588
• Log P: 1.9590703
• Molar Refractivity: 71.3627 cm^3
• Polarizability: 28.557306 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: 2.2
• LOG S: -1.92
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8