2-(4-bromo-2,5-dimethoxyphenyl)-2-methoxyethan-1-amine

• ChemBase ID: 126194
• Molecular Formular: C11H16BrNO3
• Molecular Mass: 290.15364
• Monoisotopic Mass: 289.03135538
• SMILES: COc1cc(c(cc1Br)OC)C(CN)OC
• Canonical SMILES: COC(c1cc(OC)c(cc1OC)Br)CN
• InChI: InChI=1S/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3
• InChIKey: FYTLQNZPDWLGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,5-dimethoxyphenyl)-2-methoxyethan-1-amine
• IUPAC Traditional name: bob (psychedelic)
• Synonyms: BOB (psychedelic); 4-Bromo-2,5,β-trimethoxyphenethylamine; 2-(4-Bromo-2,5,β-trimethoxyphenyl)ethanamine

Database IDs

• CAS Number: 98537-42-9
• PubChem SID: 162220535
• PubChem CID: 15185771
• CHEMBL: 191051
• Chemspider ID: 21106261
• Wikipedia Title: BOB_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3193165
• LogD (pH = 7.4): 0.043582644
• Log P: 1.565216
• Molar Refractivity: 65.7943 cm^3
• Polarizability: 25.941843 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true