3-(2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethoxy)benzaldehyde

• ChemBase ID: 161883
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(cnc(cc1)N(CCOc1cccc(c1)C=O)C)OCc1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCN(c1ccc(cn1)OCc1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-24(12-13-26-20-9-5-8-19(14-20)16-25)22-11-10-21(15-23-22)27-17-18-6-3-2-4-7-18/h2-11,14-16H,12-13,17H2,1H3
• InChIKey: TWEVEMPYGBAZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethoxy)benzaldehyde
• IUPAC Traditional name: 3-(2-{[5-(benzyloxy)pyridin-2-yl](methyl)amino}ethoxy)benzaldehyde
• Synonyms: 3-[2-[Methyl[5-(phenylmethoxy)-2-pyridinyl]amino]ethoxy]benzaldehyde; 4-{2-[(5-Benzyloxypyridin-2-yl)methylamino]ethoxy}benzaldehyde

Database IDs

• CAS Number: 1076199-04-6
• PubChem SID: 162256018
• PubChem CID: 29973727

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9578187
• LogD (pH = 7.4): 4.3719783
• Log P: 4.3814287
• Molar Refractivity: 106.8552 cm^3
• Polarizability: 40.368446 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol