4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol

• ChemBase ID: 177242
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1cc(ccc1C(CNC(CCc1ccc(cc1)O)C)OC)O
• Canonical SMILES: COC(c1ccc(cc1)O)CNC(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H25NO3/c1-14(3-4-15-5-9-17(21)10-6-15)20-13-19(23-2)16-7-11-18(22)12-8-16/h5-12,14,19-22H,3-4,13H2,1-2H3
• InChIKey: VPHOYLOAYAAPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol
• IUPAC Traditional name: 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol
• Synonyms: 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethoxymethanol; O-Methyl-optaflexx; O-Methyl-paylean; O-Methyl-topmax 9; O-Methyl Ractopamine; Ractopamine Methyl Ether

Database IDs

• PubChem SID: 164233152
• PubChem CID: 71751914

CALCULATED PROPERTIES

• Acid pKa: 9.176996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61812997
• LogD (pH = 7.4): 1.5805
• Log P: 2.8999195
• Molar Refractivity: 92.3689 cm^3
• Polarizability: 36.163166 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true