4-bromo-N-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 266312
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C)cc(c[nH]1)Br
• Canonical SMILES: Brc1c[nH]c(c1)C(=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C14H15BrN2O/c1-10-5-3-4-6-11(10)9-17(2)14(18)13-7-12(15)8-16-13/h3-8,16H,9H2,1-2H3
• InChIKey: VRDBGVQTDPAVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• Synonyms: 4-bromo-N-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD10840725
• PubChem SID: 164322222
• PubChem CID: 18097956

CALCULATED PROPERTIES

• Acid pKa: 12.35013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2777705
• LogD (pH = 7.4): 3.277766
• Log P: 3.2777705
• Molar Refractivity: 76.8427 cm^3
• Polarizability: 28.66464 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.222

Product Information

• Purity: 95%