2-(4-aminophenoxy)ethan-1-ol hydrochloride

• ChemBase ID: 123979
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(N)ccc(cc1)OCCO.Cl
• Canonical SMILES: OCCOc1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4,10H,5-6,9H2;1H
• InChIKey: UXSSTDOZPRSAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(4-aminophenoxy)ethanol hydrochloride
• Synonyms: 2-(4-aminophenoxy)ethanol hydrochloride

Database IDs

• PubChem SID: 162218332
• PubChem CID: 112765

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16990755
• LogD (pH = 7.4): 0.2946959
• Log P: 0.29654658
• Molar Refractivity: 43.5139 cm^3
• Polarizability: 16.447702 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl