2-iodo-N-[(3-methoxyphenyl)methyl]aniline

• ChemBase ID: 240555
• Molecular Formular: C14H14INO
• Molecular Mass: 339.17153
• Monoisotopic Mass: 339.01201207
• SMILES: N(c1c(I)cccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNc1ccccc1I
• InChI: InChI=1S/C14H14INO/c1-17-12-6-4-5-11(9-12)10-16-14-8-3-2-7-13(14)15/h2-9,16H,10H2,1H3
• InChIKey: VHPGMZQVAILGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-[(3-methoxyphenyl)methyl]aniline
• IUPAC Traditional name: 2-iodo-N-[(3-methoxyphenyl)methyl]aniline
• Synonyms: 2-iodo-N-[(3-methoxyphenyl)methyl]aniline

Database IDs

• MDL Number: MFCD11179826
• PubChem SID: 164296465
• PubChem CID: 28878581

CALCULATED PROPERTIES

• Acid pKa: 18.930067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9402084
• LogD (pH = 7.4): 3.9417505
• Log P: 3.9417703
• Molar Refractivity: 80.6901 cm^3
• Polarizability: 30.431467 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.433

Product Information

• Purity: 95%