2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethan-1-ol

• ChemBase ID: 161881
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(cnc(cc1)N(CCO)C)OCc1ccccc1
• Canonical SMILES: OCCN(c1ccc(cn1)OCc1ccccc1)C
• InChI: InChI=1S/C15H18N2O2/c1-17(9-10-18)15-8-7-14(11-16-15)19-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3
• InChIKey: VKDSMMBXTFFSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethanol
• Synonyms: 2-[Methyl[5-(phenylmethoxy)-2-pyridinyl]amino] Ethanol; 2-[(5-Benzyloxypyridin-2-yl)methylamino]ethanol

Database IDs

• CAS Number: 326496-03-1
• PubChem SID: 162256016
• PubChem CID: 29973722

CALCULATED PROPERTIES

• Acid pKa: 15.577179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9110026
• LogD (pH = 7.4): 2.325318
• Log P: 2.3347747
• Molar Refractivity: 76.0113 cm^3
• Polarizability: 28.81994 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol