(2H-1,3-benzodioxol-4-ylmethyl)[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amine

• ChemBase ID: 125305
• Molecular Formular: C18H20INO4
• Molecular Mass: 441.26017
• Monoisotopic Mass: 441.04370613
• SMILES: c12OCOc1cccc2CNCCc1c(OC)cc(I)c(c1)OC
• Canonical SMILES: COc1cc(I)c(cc1CCNCc1cccc2c1OCO2)OC
• InChI: InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
• InChIKey: NJNMIPDEUMTYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]amine
• IUPAC Traditional name: 25I-nbmd
• Synonyms: 25I-NBMD

Database IDs

• CAS Number: 919797-25-4
• PubChem SID: 162219655
• PubChem CID: 57507899
• Chemspider ID: 26234932
• Wikipedia Title: 25I-NBMD

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7594541
• LogD (pH = 7.4): 2.2543654
• Log P: 3.7815645
• Molar Refractivity: 100.7294 cm^3
• Polarizability: 39.50246 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true