4-{[(3-methoxypropyl)amino]methyl}quinolin-2-ol

• ChemBase ID: 119480
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1c(cc(c2c1cccc2)CNCCCOC)O
• Canonical SMILES: COCCCNCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C14H18N2O2/c1-18-8-4-7-15-10-11-9-14(17)16-13-6-3-2-5-12(11)13/h2-3,5-6,9,15H,4,7-8,10H2,1H3,(H,16,17)
• InChIKey: WWAUZVWCKFWJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxypropyl)amino]methyl}quinolin-2-ol
• IUPAC Traditional name: 4-{[(3-methoxypropyl)amino]methyl}quinolin-2-ol
• Synonyms: 4-(((3-methoxypropyl)amino)methyl)quinolin-2-ol

Database IDs

• PubChem SID: 162107618
• PubChem CID: 1858649

CALCULATED PROPERTIES

• Acid pKa: 11.302889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1597627
• LogD (pH = 7.4): 0.027814602
• Log P: 1.8784517
• Molar Refractivity: 71.4306 cm^3
• Polarizability: 28.992846 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true