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

• ChemBase ID: 55038
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(ccc(cc1)OCCN)OCCCC.Cl
• Canonical SMILES: CCCCOc1ccc(cc1)OCCN.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-2-3-9-14-11-4-6-12(7-5-11)15-10-8-13;/h4-7H,2-3,8-10,13H2,1H3;1H
• InChIKey: JGKBCHNSQMFLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-butoxybenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-butoxybenzene hydrochloride
• Synonyms: [2-(4-Butoxyphenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD01332418
• PubChem SID: 162059801
• PubChem CID: 24213513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7767794
• LogD (pH = 7.4): 0.32885882
• Log P: 2.1848185
• Molar Refractivity: 60.8078 cm^3
• Polarizability: 24.258297 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false