N-(4-amino-2-methylphenyl)-2-iodobenzamide

• ChemBase ID: 262541
• Molecular Formular: C14H13IN2O
• Molecular Mass: 352.17029
• Monoisotopic Mass: 352.00726105
• SMILES: C(=O)(c1c(I)cccc1)Nc1c(cc(N)cc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1ccccc1I
• InChI: InChI=1S/C14H13IN2O/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: LHGGKKMRBRXVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-iodobenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-iodobenzamide
• Synonyms: N-(4-amino-2-methylphenyl)-2-iodobenzamide

Database IDs

• MDL Number: MFCD09044711
• PubChem SID: 164318451
• PubChem CID: 16772396

CALCULATED PROPERTIES

• Acid pKa: 12.410897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6682749
• LogD (pH = 7.4): 3.6784353
• Log P: 3.6785705
• Molar Refractivity: 84.6956 cm^3
• Polarizability: 30.8962 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%