2-(2-{[(2,5-dimethoxyphenyl)methyl]amino}ethoxy)ethan-1-ol

• ChemBase ID: 121430
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: c1(c(ccc(c1)OC)OC)CNCCOCCO
• Canonical SMILES: OCCOCCNCc1cc(OC)ccc1OC
• InChI: InChI=1S/C13H21NO4/c1-16-12-3-4-13(17-2)11(9-12)10-14-5-7-18-8-6-15/h3-4,9,14-15H,5-8,10H2,1-2H3
• InChIKey: DRCNHYDEWBHALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2,5-dimethoxyphenyl)methyl]amino}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[(2,5-dimethoxyphenyl)methyl]amino}ethoxy)ethanol
• Synonyms: 2-(2-((2,5-dimethoxybenzyl)amino)ethoxy)ethanol

Database IDs

• PubChem SID: 162215783
• PubChem CID: 2032454

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.231212
• LogD (pH = 7.4): -0.5244129
• Log P: 0.47917458
• Molar Refractivity: 69.5682 cm^3
• Polarizability: 27.413727 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true