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

• ChemBase ID: 265417
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(ccc(cc1)CN)OCCO.Cl
• Canonical SMILES: OCCOc1ccc(cc1)CN.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c10-7-8-1-3-9(4-2-8)12-6-5-11;/h1-4,11H,5-7,10H2;1H
• InChIKey: JTRQYTLFYKMXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705748
• PubChem SID: 164321327
• PubChem CID: 47002399

CALCULATED PROPERTIES

• Acid pKa: 15.102174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.73692
• LogD (pH = 7.4): -1.7998335
• Log P: 0.25124097
• Molar Refractivity: 47.2869 cm^3
• Polarizability: 18.668303 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%