1-[4-(dimethylamino)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 16654
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c2ccc(cc2)N(C)C)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H14N2O/c1-14(2)11-5-7-12(8-6-11)15-9-3-4-13(15)10-16/h3-10H,1-2H3
• InChIKey: SLLUNQHJYVKISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Dimethylamino-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02604636
• PubChem SID: 160979961
• PubChem CID: 882966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3649951
• LogD (pH = 7.4): 2.229411
• Log P: 2.2659
• Molar Refractivity: 76.7005 cm^3
• Polarizability: 25.042143 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false