[3-(2-ethoxyphenoxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 10994
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1ccc(c(c1)OCC(CNC)O)OCC
• Canonical SMILES: CNCC(COc1ccccc1OCC)O
• InChI: InChI=1S/C12H19NO3/c1-3-15-11-6-4-5-7-12(11)16-9-10(14)8-13-2/h4-7,10,13-14H,3,8-9H2,1-2H3
• InChIKey: HVHAKWVTUGYANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-ethoxyphenoxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(2-ethoxyphenoxy)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-(2-Ethoxyphenoxy)-3-methylamino-propan-2-ol

Database IDs

• CAS Number: 14754-63-3
• MDL Number: MFCD00776863
• PubChem SID: 160974301
• PubChem CID: 2848952

CALCULATED PROPERTIES

• Acid pKa: 14.088676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1519163
• LogD (pH = 7.4): -1.0514292
• Log P: 1.0199729
• Molar Refractivity: 62.4199 cm^3
• Polarizability: 24.876432 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false