5-ethyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole

• ChemBase ID: 108678
• Molecular Formular: C18H19N
• Molecular Mass: 249.35016
• Monoisotopic Mass: 249.15174961
• SMILES: CCC1=NCCC1(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC1=NCCC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19N/c1-2-17-18(13-14-19-17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
• InChIKey: ZSZDLICNXAEVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-ethyl-3,3-diphenyl-4,5-dihydropyrrole
• Synonyms: 3,3-DIPHENYL-2-ETHYL-delta1-PYRROLINE

Database IDs

• CAS Number: 53067-74-6
• PubChem SID: 162094405
• PubChem CID: 104403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0680654
• LogD (pH = 7.4): 4.4724
• Log P: 4.6367645
• Molar Refractivity: 90.4307 cm^3
• Polarizability: 31.0587 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208293

MP Biomedicals Rare Chemical collection