2-(4-ethyl-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 796176
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: Cl.C(Cc1c(cc(c(c1)OC)CC)OC)N
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)CC.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2;/h7-8H,4-6,13H2,1-3H3;1H
• InChIKey: CTDRFXSMYFXGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine hydrochloride
• Synonyms: 4-Ethyl-2,5-dimethoxybenzeneethanamine hydrochloride

Database IDs

• CAS Number: 923013-67-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97479326
• LogD (pH = 7.4): -0.20590067
• Log P: 2.030323
• Molar Refractivity: 61.855 cm^3
• Polarizability: 24.101559 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%