2-methoxy-2-(3,4,5-trimethoxyphenyl)ethan-1-amine

• ChemBase ID: 126203
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: COc1c(cc(cc1OC)C(CN)OC)OC
• Canonical SMILES: NCC(c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C12H19NO4/c1-14-9-5-8(11(7-13)16-3)6-10(15-2)12(9)17-4/h5-6,11H,7,13H2,1-4H3
• InChIKey: GAKIJEPUVBHWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(3,4,5-trimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: bom (psychedelic)
• Synonyms: 3,4,5,beta-Tetramethoxyphenethylamine; 2-(3,4,5,beta-Tetramethoxyphenyl)ethanamine; BOM (psychedelic)

Database IDs

• CAS Number: 98537-40-7
• PubChem SID: 162220544
• PubChem CID: 44719490
• Chemspider ID: 21106265
• Wikipedia Title: BOM_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2686026
• LogD (pH = 7.4): -0.96242875
• Log P: 0.63879204
• Molar Refractivity: 64.6347 cm^3
• Polarizability: 25.633474 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true