3-ethyl-2-propylquinoline

• ChemBase ID: 64734
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: c1cc2c(cc1)cc(c(n2)CCC)CC
• Canonical SMILES: CCCc1nc2ccccc2cc1CC
• InChI: InChI=1S/C14H17N/c1-3-7-13-11(4-2)10-12-8-5-6-9-14(12)15-13/h5-6,8-10H,3-4,7H2,1-2H3
• InChIKey: CXHUPHNAWXTJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-propylquinoline
• IUPAC Traditional name: 3-ethyl-2-propylquinoline
• Synonyms: 3-Ethyl-2-propylquinoline

Database IDs

• CAS Number: 3290-24-2
• MDL Number: MFCD00483941
• PubChem SID: 162030473
• PubChem CID: 76791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.16459
• LogD (pH = 7.4): 4.362134
• Log P: 4.365365
• Molar Refractivity: 63.4409 cm^3
• Polarizability: 26.137585 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%