2-({2-[3-(propan-2-yloxy)phenyl]ethyl}amino)propan-1-ol

• ChemBase ID: 331954
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1(OC(C)C)cc(CCNC(CO)C)ccc1
• Canonical SMILES: OCC(NCCc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C14H23NO2/c1-11(2)17-14-6-4-5-13(9-14)7-8-15-12(3)10-16/h4-6,9,11-12,15-16H,7-8,10H2,1-3H3
• InChIKey: SYCPLADPOYLGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3-(propan-2-yloxy)phenyl]ethyl}amino)propan-1-ol
• IUPAC Traditional name: 2-{[2-(3-isopropoxyphenyl)ethyl]amino}propan-1-ol
• Synonyms: 2-{[2-(3-isopropoxyphenyl)ethyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129392
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.028025
• LogD (pH = 7.4): -0.039939355
• Log P: 2.1624405
• Molar Refractivity: 70.4027 cm^3
• Polarizability: 27.810575 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: 2.17
• LOG S: -1.78
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7