N-[(2,5-dimethoxyphenyl)methyl]-2-iodoaniline

• ChemBase ID: 240612
• Molecular Formular: C15H16INO2
• Molecular Mass: 369.19751
• Monoisotopic Mass: 369.02257676
• SMILES: c1(c(ccc(c1)OC)OC)CNc1c(I)cccc1
• Canonical SMILES: COc1ccc(c(c1)CNc1ccccc1I)OC
• InChI: InChI=1S/C15H16INO2/c1-18-12-7-8-15(19-2)11(9-12)10-17-14-6-4-3-5-13(14)16/h3-9,17H,10H2,1-2H3
• InChIKey: BHVBKMBHWGOYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-2-iodoaniline
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-2-iodoaniline
• Synonyms: N-[(2,5-dimethoxyphenyl)methyl]-2-iodoaniline

Database IDs

• MDL Number: MFCD12633215
• PubChem SID: 164296522
• PubChem CID: 28878605

CALCULATED PROPERTIES

• Acid pKa: 18.722652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7828379
• LogD (pH = 7.4): 3.7840831
• Log P: 3.784099
• Molar Refractivity: 87.1533 cm^3
• Polarizability: 32.984108 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.522

Product Information

• Purity: 95%