2-[4-(2-methoxyethoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 45297
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(ccc(cc1)CCN)OCCOC.Cl
• Canonical SMILES: COCCOc1ccc(cc1)CCN.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-13-8-9-14-11-4-2-10(3-5-11)6-7-12;/h2-5H,6-9,12H2,1H3;1H
• InChIKey: JOCJGQXYTDYOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(2-methoxyethoxy)phenyl]ethanamine hydrochloride
• Synonyms: {2-[4-(2-Methoxyethoxy)phenyl]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD12195857
• PubChem SID: 162050060
• PubChem CID: 44229279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8281558
• LogD (pH = 7.4): -1.1425956
• Log P: 1.1830287
• Molar Refractivity: 56.7931 cm^3
• Polarizability: 22.351788 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false