1-(4-aminophenoxy)-3-ethoxypropan-2-ol

• ChemBase ID: 291674
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: OC(COCC)COc1ccc(N)cc1
• Canonical SMILES: CCOCC(COc1ccc(cc1)N)O
• InChI: InChI=1S/C11H17NO3/c1-2-14-7-10(13)8-15-11-5-3-9(12)4-6-11/h3-6,10,13H,2,7-8,12H2,1H3
• InChIKey: XGLCTRQIEGPEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenoxy)-3-ethoxypropan-2-ol
• IUPAC Traditional name: 1-(4-aminophenoxy)-3-ethoxypropan-2-ol
• Synonyms: 1-(4-Aminophenoxy)-3-ethoxypropan-2-ol

Database IDs

• CAS Number: 94056-98-1
• MDL Number: MFCD09907722
• PubChem SID: 180677205
• PubChem CID: 10774857

CALCULATED PROPERTIES

• Acid pKa: 13.6616125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5591869
• LogD (pH = 7.4): 0.66461927
• Log P: 0.6661461
• Molar Refractivity: 58.9762 cm^3
• Polarizability: 22.669994 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%