4-[5-(2-aminoethyl)-2-methoxyphenyl]phenol

• ChemBase ID: 576199
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c2ccc(cc2)O)c(ccc(c1)CCN)OC
• Canonical SMILES: NCCc1ccc(c(c1)c1ccc(cc1)O)OC
• InChI: InChI=1S/C15H17NO2/c1-18-15-7-2-11(8-9-16)10-14(15)12-3-5-13(17)6-4-12/h2-7,10,17H,8-9,16H2,1H3
• InChIKey: BZWKRJVZNFVAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-aminoethyl)-2-methoxyphenyl]phenol
• IUPAC Traditional name: 4-[5-(2-aminoethyl)-2-methoxyphenyl]phenol
• Synonyms: 5'-(2-aminoethyl)-2'-methoxybiphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.474094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43436873
• LogD (pH = 7.4): 0.29520324
• Log P: 1.9655758
• Molar Refractivity: 72.8667 cm^3
• Polarizability: 29.585602 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -1.19
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4