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

• ChemBase ID: 125312
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: COc1cc(CC)c(cc1CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)CC
• InChI: InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3
• InChIKey: VDRGNAMREYBIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine
• Synonyms: 2,5-Dimethoxy-4-ethyl-phenethylamine; Aquarust; 2C-E

Database IDs

• CAS Number: 71539-34-9
• PubChem SID: 162219662
• PubChem CID: 24729233
• CHEMBL: 124063
• Chemspider ID: 21106222
• Wikipedia Title: 2C-E

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

Physical Property

• Solubility: >70 mg/ml (20 °C) in water