4-methyl-2-(4-methylpiperazin-1-yl)quinoline

• ChemBase ID: 113422
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C15H19N3/c1-12-11-15(18-9-7-17(2)8-10-18)16-14-6-4-3-5-13(12)14/h3-6,11H,7-10H2,1-2H3
• InChIKey: FRJPYTKAMYVLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylpiperazin-1-yl)quinoline
• IUPAC Traditional name: 4-methyl-2-(4-methylpiperazin-1-yl)quinoline
• Synonyms: 4-methyl-2-(4-methylpiperazin-1-yl)quinoline

Database IDs

• CAS Number: 100949-89-1
• MDL Number: MFCD00817928
• PubChem SID: 162097903
• PubChem CID: 747018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7231191
• LogD (pH = 7.4): 2.6969955
• Log P: 3.1939428
• Molar Refractivity: 75.8127 cm^3
• Polarizability: 29.921995 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.286

Product Information

• Purity: 95+%