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

• ChemBase ID: 266310
• Molecular Formular: C16H19BrN2O
• Molecular Mass: 335.23886
• Monoisotopic Mass: 334.06807524
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)CCC)cc(c[nH]1)Br
• Canonical SMILES: CCCN(C(=O)c1[nH]cc(c1)Br)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H19BrN2O/c1-3-8-19(11-13-6-4-12(2)5-7-13)16(20)15-9-14(17)10-18-15/h4-7,9-10,18H,3,8,11H2,1-2H3
• InChIKey: MMESGKUVHQIMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209648
• PubChem SID: 164322220
• PubChem CID: 47002667

CALCULATED PROPERTIES

• Acid pKa: 12.344197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1571007
• LogD (pH = 7.4): 4.1570964
• Log P: 4.157101
• Molar Refractivity: 86.1153 cm^3
• Polarizability: 32.319454 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.33

Product Information

• Purity: 95%