1-(2-aminoethoxy)-4-methoxybenzene hydrochloride

• ChemBase ID: 101037
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(ccc(cc1)OCCN)OC.Cl
• Canonical SMILES: NCCOc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-11-8-2-4-9(5-3-8)12-7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: YCFXTJDWVNEVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-methoxybenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-methoxybenzene hydrochloride
• Synonyms: 2-(4-methoxyphenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 50800-92-5; 98959-77-4
• MDL Number: MFCD06409255
• PubChem SID: 162089140
• PubChem CID: 43810691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1006784
• LogD (pH = 7.4): -0.9950402
• Log P: 0.8609195
• Molar Refractivity: 46.9342 cm^3
• Polarizability: 18.728556 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%; 97%