1-(5-ethoxy-2-methoxy-4-methylphenyl)propan-2-amine

• ChemBase ID: 127855
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: COc1cc(C)c(cc1CC(C)N)OCC
• Canonical SMILES: CCOc1cc(CC(N)C)c(cc1C)OC
• InChI: InChI=1S/C13H21NO2/c1-5-16-12-8-11(7-10(3)14)13(15-4)6-9(12)2/h6,8,10H,5,7,14H2,1-4H3
• InChIKey: IPJRCKIREPMKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethoxy-2-methoxy-4-methylphenyl)propan-2-amine
• IUPAC Traditional name: iris (psychedelic)
• Synonyms: 2-Methoxy-5-ethoxy-4-methylamphetamine; 2-Methoxy-5-ethoxy-4-methyl-1-ethyl-(alpha-methyl)amine; Iris (psychedelic)

Database IDs

• CAS Number: 952016-59-0
• PubChem SID: 162222172
• PubChem CID: 44719575
• Chemspider ID: 21106327
• Wikipedia Title: Iris_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6571816
• LogD (pH = 7.4): -0.058697753
• Log P: 2.3591373
• Molar Refractivity: 66.4214 cm^3
• Polarizability: 25.945885 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true