2-({[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol

• ChemBase ID: 125306
• Molecular Formular: C17H20INO3
• Molecular Mass: 413.25007
• Monoisotopic Mass: 413.04879151
• SMILES: Oc1ccccc1CNCCc1c(OC)cc(I)c(c1)OC
• Canonical SMILES: COc1cc(I)c(cc1CCNCc1ccccc1O)OC
• InChI: InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
• InChIKey: FEUZHYRXGQTBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 25I-nboh
• Synonyms: 25I-NBOH

Database IDs

• CAS Number: 919797-20-9
• PubChem SID: 162219656
• PubChem CID: 10001761
• Chemspider ID: 8177342
• Wikipedia Title: 25I-NBOH

CALCULATED PROPERTIES

• Acid pKa: 8.114641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73721147
• LogD (pH = 7.4): 1.9773351
• Log P: 2.6930554
• Molar Refractivity: 96.9434 cm^3
• Polarizability: 37.58891 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true