6,8-dimethyl-2-(pyrrolidin-1-yl)quinoline-3-carbaldehyde

• ChemBase ID: 14487
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(c(cc2c(n1)c(cc(c2)C)C)C=O)N1CCCC1
• Canonical SMILES: O=Cc1cc2cc(C)cc(c2nc1N1CCCC1)C
• InChI: InChI=1S/C16H18N2O/c1-11-7-12(2)15-13(8-11)9-14(10-19)16(17-15)18-5-3-4-6-18/h7-10H,3-6H2,1-2H3
• InChIKey: IFIFSJPKQGJMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-(pyrrolidin-1-yl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 6,8-dimethyl-2-(pyrrolidin-1-yl)quinoline-3-carbaldehyde
• Synonyms: 6,8-Dimethyl-2-pyrrolidin-1-yl-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD02598602
• PubChem SID: 160977794
• PubChem CID: 1133526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.878006
• LogD (pH = 7.4): 3.9771173
• Log P: 3.9785445
• Molar Refractivity: 78.9288 cm^3
• Polarizability: 30.172253 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false