8-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinoline-1-carbaldehyde

• ChemBase ID: 121994
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N1(c2c(CCC1)cccc2CC=C)C=O
• Canonical SMILES: C=CCc1cccc2c1N(C=O)CCC2
• InChI: InChI=1S/C13H15NO/c1-2-5-11-6-3-7-12-8-4-9-14(10-15)13(11)12/h2-3,6-7,10H,1,4-5,8-9H2
• InChIKey: MUQRUNCGEZEJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinoline-1-carbaldehyde
• IUPAC Traditional name: 8-(prop-2-en-1-yl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
• Synonyms: 8-allyl-3,4-dihydroquinoline-1(2H)-carbaldehyde

Database IDs

• PubChem SID: 162216347
• PubChem CID: 7061887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6093514
• LogD (pH = 7.4): 2.6093514
• Log P: 2.6093514
• Molar Refractivity: 61.7443 cm^3
• Polarizability: 23.45082 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true