1-(3,4,5-trimethoxyphenyl)butan-2-amine

• ChemBase ID: 125642
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: O(c1cc(cc(OC)c1OC)CC(N)CC)C
• Canonical SMILES: CCC(Cc1cc(OC)c(c(c1)OC)OC)N
• InChI: InChI=1S/C13H21NO3/c1-5-10(14)6-9-7-11(15-2)13(17-4)12(8-9)16-3/h7-8,10H,5-6,14H2,1-4H3
• InChIKey: DCYONQVUAUEKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)butan-2-amine
• IUPAC Traditional name: aem (psychedelic)
• Synonyms: Alpha-ethyl mescaline; 3,4,5-Trimethoxy-alpha-ethylphenethylamine; 3,4,5-Trimethoxy-1-ethyl-(alpha-ethyl)amine; AEM (psychedelic)

Database IDs

• CAS Number: 17097-73-3
• PubChem SID: 162219992
• PubChem CID: 204932
• Chemspider ID: 177522
• Wikipedia Title: AEM_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1656524
• LogD (pH = 7.4): -0.6302521
• Log P: 1.853759
• Molar Refractivity: 67.6188 cm^3
• Polarizability: 26.69636 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true