1-(2-aminoethoxy)-3-methoxybenzene hydrochloride

• ChemBase ID: 14488
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(cccc(c1)OC)OCCN.Cl
• Canonical SMILES: NCCOc1cccc(c1)OC.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-11-8-3-2-4-9(7-8)12-6-5-10;/h2-4,7H,5-6,10H2,1H3;1H
• InChIKey: LGMIQCMCVPFRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-methoxybenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-methoxybenzene hydrochloride
• Synonyms: 2-(3-Methoxy-phenoxy)-ethylamine hydrochloride; 2-(3-methoxyphenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 26378-67-6
• MDL Number: MFCD00235191
• PubChem SID: 160977795
• PubChem CID: 24212196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1006784
• LogD (pH = 7.4): -0.99503976
• Log P: 0.8609195
• Molar Refractivity: 46.9342 cm^3
• Polarizability: 18.729496 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.351

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%