2-(2-{[(2,3-dimethoxyphenyl)methyl]amino}ethoxy)ethan-1-ol hydrochloride

• ChemBase ID: 121418
• Molecular Formular: C13H22ClNO4
• Molecular Mass: 291.77108
• Monoisotopic Mass: 291.12373587
• SMILES: c1(c(CNCCOCCO)cccc1OC)OC.Cl
• Canonical SMILES: OCCOCCNCc1cccc(c1OC)OC.Cl
• InChI: InChI=1S/C13H21NO4.ClH/c1-16-12-5-3-4-11(13(12)17-2)10-14-6-8-18-9-7-15;/h3-5,14-15H,6-10H2,1-2H3;1H
• InChIKey: PFFUKVYNRBBDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2,3-dimethoxyphenyl)methyl]amino}ethoxy)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(2-{[(2,3-dimethoxyphenyl)methyl]amino}ethoxy)ethanol hydrochloride
• Synonyms: 2-(2-((2,3-dimethoxybenzyl)amino)ethoxy)ethanol hydrochloride

Database IDs

• PubChem SID: 162215771
• PubChem CID: 6602758

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.249015
• LogD (pH = 7.4): -0.54730093
• Log P: 0.47917458
• Molar Refractivity: 69.5682 cm^3
• Polarizability: 27.416136 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl