4-{[(2-hydroxyethyl)amino]methyl}quinolin-2-ol

• ChemBase ID: 119473
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c(cc(c2c1cccc2)CNCCO)O
• Canonical SMILES: OCCNCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C12H14N2O2/c15-6-5-13-8-9-7-12(16)14-11-4-2-1-3-10(9)11/h1-4,7,13,15H,5-6,8H2,(H,14,16)
• InChIKey: OOMXVFFXRDZRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)amino]methyl}quinolin-2-ol
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)amino]methyl}quinolin-2-ol
• Synonyms: 4-(((2-hydroxyethyl)amino)methyl)quinolin-2-ol

Database IDs

• PubChem SID: 162107821
• PubChem CID: 1627694

CALCULATED PROPERTIES

• Acid pKa: 11.299077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.694574
• LogD (pH = 7.4): -0.15270719
• Log P: 1.2900395
• Molar Refractivity: 61.814 cm^3
• Polarizability: 25.226645 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true