2-{[(3-ethoxyphenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 312584
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1c(OCC)cccc1CNCCO
• Canonical SMILES: OCCNCc1cccc(c1)OCC
• InChI: InChI=1S/C11H17NO2/c1-2-14-11-5-3-4-10(8-11)9-12-6-7-13/h3-5,8,12-13H,2,6-7,9H2,1H3
• InChIKey: VTMUKQGLBGZEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl]amino}ethanol
• Synonyms: 2-[(3-ethoxybenzyl)amino]ethanol

Database IDs

• CAS Number: 889949-65-9
• MDL Number: MFCD07405614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.016595
• LogD (pH = 7.4): -0.5766149
• Log P: 1.0406293
• Molar Refractivity: 56.8101 cm^3
• Polarizability: 22.353977 Å^3
• Polar Surface Area: 41.49 Å^2