1-ethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

• ChemBase ID: 30164
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c12N(CCCc1cc(C=O)cc2)CC
• Canonical SMILES: CCN1CCCc2c1ccc(c2)C=O
• InChI: InChI=1S/C12H15NO/c1-2-13-7-3-4-11-8-10(9-14)5-6-12(11)13/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: HECOXRHQBXAJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
• IUPAC Traditional name: 1-ethyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
• Synonyms: 1-Ethyl-1,2,3,4-tetrahydro-quinoline-6-carbaldehyde; 1-ethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

Database IDs

• MDL Number: MFCD01551995
• PubChem SID: 160993471
• PubChem CID: 910637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6225567
• LogD (pH = 7.4): 2.6348975
• Log P: 2.6350572
• Molar Refractivity: 59.7298 cm^3
• Polarizability: 21.764301 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false