[2-(4-bromo-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine

• ChemBase ID: 125303
• Molecular Formular: C18H22BrNO3
• Molecular Mass: 380.27618
• Monoisotopic Mass: 379.07830557
• SMILES: COc1ccccc1CNCCc1cc(c(cc1OC)Br)OC
• Canonical SMILES: COc1cc(Br)c(cc1CCNCc1ccccc1OC)OC
• InChI: InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
• InChIKey: SUXGNJVVBGJEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromo-2,5-dimethoxyphenyl)ethyl][(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: 25B-nbome
• Synonyms: 25B-NBOMe

Database IDs

• CAS Number: 1026511-90-9
• PubChem SID: 162219653
• PubChem CID: 9977044
• Chemspider ID: 8152636
• Wikipedia Title: 25B-NBOMe

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76299846
• LogD (pH = 7.4): 2.1648839
• Log P: 3.8404677
• Molar Refractivity: 95.686 cm^3
• Polarizability: 37.16907 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true