2-(2-phenoxyethoxy)ethan-1-amine hydrochloride

• ChemBase ID: 260318
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: Cl.NCCOCCOc1ccccc1
• Canonical SMILES: NCCOCCOc1ccccc1.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c11-6-7-12-8-9-13-10-4-2-1-3-5-10;/h1-5H,6-9,11H2;1H
• InChIKey: SHGUTAXMRIEDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethoxy)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-phenoxyethoxy)ethanamine hydrochloride
• Synonyms: 2-(2-phenoxyethoxy)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197360
• PubChem SID: 164316228
• PubChem CID: 45791547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0114887
• LogD (pH = 7.4): -1.0358005
• Log P: 0.97161525
• Molar Refractivity: 51.5145 cm^3
• Polarizability: 20.5889 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%