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

• ChemBase ID: 1266
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: O(c1c(CC(N)C)cc(OC)c(c1)CC)C
• Canonical SMILES: COc1cc(CC)c(cc1CC(N)C)OC
• InChI: InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
• InChIKey: HXJKWPGVENNMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine
• Synonyms: 2,5-dimethoxy-4-ethylamphetamine; 2,5-Dimethoxy-4-ethylamphetamine

Database IDs

• CAS Number: 15588-95-1; 22004-32-6
• PubChem SID: 46504746; 160964726
• PubChem CID: 27402
• CHEMBL: 8224
• Chemspider ID: 25499
• DrugBank ID: DB01467
• Wikipedia Title: 2,5-Dimethoxy-4-ethylamphetamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56935257
• LogD (pH = 7.4): 0.030421505
• Log P: 2.446898
• Molar Refractivity: 66.2738 cm^3
• Polarizability: 25.945232 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -2.73
• Solubility (Water): 4.13e-01 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I

DETAILS

DrugBank - DB01467

• Drug Groups: illicit; experimental
• External Links: Wikipedia