2-[4-(2-aminoethyl)phenoxy]ethan-1-ol hydrochloride

• ChemBase ID: 263942
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(ccc(cc1)CCN)OCCO.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCCO.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c11-6-5-9-1-3-10(4-2-9)13-8-7-12;/h1-4,12H,5-8,11H2;1H
• InChIKey: HRPFRYMRWRTDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenoxy]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(2-aminoethyl)phenoxy]ethanol hydrochloride
• Synonyms: 2-[4-(2-aminoethyl)phenoxy]ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD13196210
• PubChem SID: 164319852
• PubChem CID: 45792454

CALCULATED PROPERTIES

• Acid pKa: 15.102176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4712822
• LogD (pH = 7.4): -1.7857237
• Log P: 0.53990215
• Molar Refractivity: 52.0419 cm^3
• Polarizability: 20.435543 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%