N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 267301
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: c1(C(=O)N(Cc2ccccc2)CCO)cc(c[nH]1)Br
• Canonical SMILES: OCCN(C(=O)c1[nH]cc(c1)Br)Cc1ccccc1
• InChI: InChI=1S/C14H15BrN2O2/c15-12-8-13(16-9-12)14(19)17(6-7-18)10-11-4-2-1-3-5-11/h1-5,8-9,16,18H,6-7,10H2
• InChIKey: DGYGMMITYVLTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD13235587
• PubChem SID: 164323211
• PubChem CID: 47002987

CALCULATED PROPERTIES

• Acid pKa: 12.340589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0742471
• LogD (pH = 7.4): 2.0742424
• Log P: 2.0742471
• Molar Refractivity: 78.0938 cm^3
• Polarizability: 29.415031 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%