1-(2-azaniumylethoxy)-4-methoxybenzene chloride

• ChemBase ID: 79550
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: [NH3+]CCOc1ccc(cc1)OC.[Cl-]
• Canonical SMILES: [NH3+]CCOc1ccc(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-azaniumylethoxy)-4-methoxybenzene chloride
• IUPAC Traditional name: 1-(2-aminioethoxy)-4-methoxybenzene chloride
• Synonyms: [2-(4-methoxyphenoxy)ethyl]ammonium chloride

Database IDs

• MDL Number: MFCD06409255
• PubChem SID: 162044313
• PubChem CID: 2775202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1006784
• LogD (pH = 7.4): -0.9950402
• Log P: 0.8609195
• Molar Refractivity: 58.227 cm^3
• Polarizability: 18.665348 Å^3
• Polar Surface Area: 46.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true