1-(3-ethoxyphenyl)-2-(methylamino)ethan-1-ol hydrochloride

• ChemBase ID: 11190
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1cc(cc(c1)C(CNC)O)OCC.Cl
• Canonical SMILES: CNCC(c1cccc(c1)OCC)O.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-3-14-10-6-4-5-9(7-10)11(13)8-12-2;/h4-7,11-13H,3,8H2,1-2H3;1H
• InChIKey: KNPGFOHPMXNMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxyphenyl)-2-(methylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(3-ethoxyphenyl)-2-(methylamino)ethanol hydrochloride
• Synonyms: 1-(3-Ethoxy-phenyl)-2-methylamino-ethanol hydrochloride

Database IDs

• MDL Number: MFCD02188826
• PubChem SID: 160974497
• PubChem CID: 44784565

CALCULATED PROPERTIES

• Acid pKa: 14.061977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0532093
• LogD (pH = 7.4): -0.86851245
• Log P: 1.1003964
• Molar Refractivity: 56.4803 cm^3
• Polarizability: 22.351551 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false