2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol

• ChemBase ID: 58731
• Molecular Formular: C14H20I2N2O
• Molecular Mass: 486.13034
• Monoisotopic Mass: 485.96650927
• SMILES: c1(cc(c(c(c1)CN(C1CCN(CC1)C)C)O)I)I
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc(I)cc(c1O)I)C
• InChI: InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3
• InChIKey: IAJFTEUXEMKNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
• IUPAC Traditional name: 2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
• Synonyms: 2,4-Diiodo-6-{[methyl(1-methylpiperidin-4-yl)-amino]methyl}phenol

Database IDs

• MDL Number: MFCD01653255
• PubChem SID: 162063494
• PubChem CID: 2845841

CALCULATED PROPERTIES

• Acid pKa: 6.181101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3934732
• LogD (pH = 7.4): 1.8794079
• Log P: 2.1305742
• Molar Refractivity: 98.7577 cm^3
• Polarizability: 38.31707 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false