2-{[1-(4-ethoxyphenyl)ethyl]amino}ethan-1-ol

• ChemBase ID: 16596
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(C(NCCO)C)ccc(cc1)OCC
• Canonical SMILES: OCCNC(c1ccc(cc1)OCC)C
• InChI: InChI=1S/C12H19NO2/c1-3-15-12-6-4-11(5-7-12)10(2)13-8-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3
• InChIKey: MYTZPNLNGSEWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-ethoxyphenyl)ethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[1-(4-ethoxyphenyl)ethyl]amino}ethanol
• Synonyms: 2-[1-(4-Ethoxy-phenyl)-ethylamino]-ethanol

Database IDs

• MDL Number: MFCD04093197
• PubChem SID: 160979903
• PubChem CID: 3145903

CALCULATED PROPERTIES

• Acid pKa: 15.601159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6473192
• LogD (pH = 7.4): -0.30627993
• Log P: 1.4572043
• Molar Refractivity: 61.2289 cm^3
• Polarizability: 24.197172 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false