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

• ChemBase ID: 125307
• Molecular Formular: C18H22INO3
• Molecular Mass: 427.27665
• Monoisotopic Mass: 427.06444157
• SMILES: COc1ccccc1CNCCc1cc(c(cc1OC)I)OC
• Canonical SMILES: COc1cc(I)c(cc1CCNCc1ccccc1OC)OC
• InChI: InChI=1S/C18H22INO3/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: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 919797-19-6
• PubChem SID: 162219657
• PubChem CID: 10251906
• Chemspider ID: 8427392
• Wikipedia Title: 25I-NBOMe

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92273045
• LogD (pH = 7.4): 2.3236842
• Log P: 4.0006595
• Molar Refractivity: 101.4257 cm^3
• Polarizability: 39.481915 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Sublingual, buccal, insufflated, intravenous, intramuscular, rectal
• Legal Status: Illegal in Russia and some US states