3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol

• ChemBase ID: 191492
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c1(c(c2c(nc1C)ccc(c2)C)O)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nc2c(c1O)cc(cc2)C)CCOC
• InChI: InChI=1S/C18H26N2O3/c1-13-5-6-17-15(11-13)18(21)16(14(2)19-17)12-20(7-9-22-3)8-10-23-4/h5-6,11H,7-10,12H2,1-4H3,(H,19,21)
• InChIKey: KBZGKBLMMRVHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164247402
• PubChem CID: 1560381

CALCULATED PROPERTIES

• Acid pKa: 9.923748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5651429
• LogD (pH = 7.4): 1.1719587
• Log P: 2.0464008
• Molar Refractivity: 92.2226 cm^3
• Polarizability: 36.879097 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds