2-{[(3,4-dimethoxyphenyl)methyl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 13363
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1c(c(cc(c1)CNCCO)OC)OC.Cl
• Canonical SMILES: OCCNCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-14-10-4-3-9(7-11(10)15-2)8-12-5-6-13;/h3-4,7,12-13H,5-6,8H2,1-2H3;1H
• InChIKey: DSIHBIFLWIAPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dimethoxyphenyl)methyl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-{[(3,4-dimethoxyphenyl)methyl]amino}ethanol hydrochloride
• Synonyms: 2-(3,4-Dimethoxy-benzylamino)-ethanol hydrochloride

Database IDs

• MDL Number: MFCD03596851
• PubChem SID: 160976670
• PubChem CID: 2938404

CALCULATED PROPERTIES

• Acid pKa: 15.601628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.502953
• LogD (pH = 7.4): -1.0180259
• Log P: 0.5261501
• Molar Refractivity: 58.5247 cm^3
• Polarizability: 23.032206 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false