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

• ChemBase ID: 122635
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: n1(c(c(cc1C)C=O)C)CCCN(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)CCCN(C)C)C
• InChI: InChI=1S/C12H20N2O/c1-10-8-12(9-15)11(2)14(10)7-5-6-13(3)4/h8-9H,5-7H2,1-4H3
• InChIKey: DIJGFGPWSCMCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216988
• PubChem CID: 17571610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7138627
• LogD (pH = 7.4): -0.10271872
• Log P: 1.4670353
• Molar Refractivity: 65.4814 cm^3
• Polarizability: 24.11633 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true