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

• ChemBase ID: 311572
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C15H18N2O/c1-11-9-13(10-18)12(2)17(11)15-7-5-14(6-8-15)16(3)4/h5-10H,1-4H3
• InChIKey: XBBUEQVVPOQCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32570-93-7
• MDL Number: MFCD02629364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2118301
• LogD (pH = 7.4): 3.1136873
• Log P: 3.1544333
• Molar Refractivity: 87.1224 cm^3
• Polarizability: 28.573925 Å^3
• Polar Surface Area: 25.24 Å^2