(2-{8-bromo-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-2-yl}ethyl)[(2-methoxyphenyl)methyl]amine

• ChemBase ID: 125335
• Molecular Formular: C20H22BrNO3
• Molecular Mass: 404.29758
• Monoisotopic Mass: 403.07830557
• SMILES: COc1ccccc1CNCCc1c2CCOc2c(Br)c2CCOc12
• Canonical SMILES: COc1ccccc1CNCCc1c2OCCc2c(c2c1CCO2)Br
• InChI: InChI=1S/C20H22BrNO3/c1-23-17-5-3-2-4-13(17)12-22-9-6-14-15-7-10-25-20(15)18(21)16-8-11-24-19(14)16/h2-5,22H,6-12H2,1H3
• InChIKey: CUFCITSPWAZWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{8-bromo-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-trien-2-yl}ethyl)[(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: 2cbfly-nbome
• Synonyms: N-(2-Methoxybenzyl)-1-(8-bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b’]difuran-4-yl)-2-aminoethane; 2CBFly-NBOMe

Database IDs

• CAS Number: 1335331-42-4
• PubChem SID: 162219685
• PubChem CID: 57469208
• Chemspider ID: 26234936
• Wikipedia Title: 2CBFly-NBOMe

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83783376
• LogD (pH = 7.4): 2.2295399
• Log P: 3.9202447
• Molar Refractivity: 102.3052 cm^3
• Polarizability: 39.25215 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true