N-[(3-iodophenyl)methyl]-N-methylaniline

• ChemBase ID: 88010
• Molecular Formular: C14H14IN
• Molecular Mass: 323.17213
• Monoisotopic Mass: 323.01709745
• SMILES: N(c1ccccc1)(Cc1cc(ccc1)I)C
• Canonical SMILES: Ic1cccc(c1)CN(c1ccccc1)C
• InChI: InChI=1S/C14H14IN/c1-16(14-8-3-2-4-9-14)11-12-6-5-7-13(15)10-12/h2-10H,11H2,1H3
• InChIKey: GQRHQVTWIFPTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-iodophenyl)methyl]-N-methylaniline
• IUPAC Traditional name: N-[(3-iodophenyl)methyl]-N-methylaniline
• Synonyms: N-(3-Iodobenzyl)-N-methyl-N-phenylamine

Database IDs

• MDL Number: MFCD06797853
• PubChem SID: 162075050
• PubChem CID: 17750322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.727556
• LogD (pH = 7.4): 4.7346163
• Log P: 4.7347074
• Molar Refractivity: 78.4617 cm^3
• Polarizability: 29.70144 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true