2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17669
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: n1(c(c(cc1C)C=O)C)CCc1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCc1ccccc1)C
• InChI: InChI=1S/C15H17NO/c1-12-10-15(11-17)13(2)16(12)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: XTBALTOVICAGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-phenethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07186523
• PubChem SID: 160980976
• PubChem CID: 3163875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4015653
• LogD (pH = 7.4): 3.4015653
• Log P: 3.4015653
• Molar Refractivity: 71.9645 cm^3
• Polarizability: 26.597387 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false