1-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carbaldehyde

• ChemBase ID: 16983
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c12c(cc(cc2)C=O)CCCN1C(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCCN2C(C)C
• InChI: InChI=1S/C13H17NO/c1-10(2)14-7-3-4-12-8-11(9-15)5-6-13(12)14/h5-6,8-10H,3-4,7H2,1-2H3
• InChIKey: ARIVOFOKXXHVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
• Synonyms: 1-isopropyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde; 1-Isopropyl-1,2,3,4-tetrahydro-quinoline-6-carbaldehyde

Database IDs

• CAS Number: 179406-88-3
• MDL Number: MFCD05864556
• PubChem SID: 160980290
• PubChem CID: 3157489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.03919
• LogD (pH = 7.4): 3.0514734
• Log P: 3.0516322
• Molar Refractivity: 64.1486 cm^3
• Polarizability: 23.608648 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