1-[4-(dimethylamino)phenyl]-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123944
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H20N2O/c1-11-12(2)18(13(3)16(11)10-19)15-8-6-14(7-9-15)17(4)5/h6-10H,1-5H3
• InChIKey: UNYRTRUPCCFNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]-2,4,5-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-(dimethylamino)phenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218297
• PubChem CID: 30030305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0225985
• LogD (pH = 7.4): 2.9539924
• Log P: 2.9979
• Molar Refractivity: 92.1636 cm^3
• Polarizability: 30.339666 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true