2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine

• ChemBase ID: 288428
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: Nc1c(NCC(C)C)c2ccccc2nc1Cl
• Canonical SMILES: CC(CNc1c(N)c(Cl)nc2c1cccc2)C
• InChI: InChI=1S/C13H16ClN3/c1-8(2)7-16-12-9-5-3-4-6-10(9)17-13(14)11(12)15/h3-6,8H,7,15H2,1-2H3,(H,16,17)
• InChIKey: JARNINMUMFRNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine; 2-chloro-N4-(2-methylpropyl)quinoline-3,4-diamine
• IUPAC Traditional name: 2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine; 2-chloro-N4-(2-methylpropyl)quinoline-3,4-diamine
• Synonyms: 2-Chloro-N4-isobutylquinoline-3,4-diamine

Database IDs

• CAS Number: 133860-76-1
• PubChem SID: 180673959
• PubChem CID: 11747039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8131347
• LogD (pH = 7.4): 2.8428845
• Log P: 2.8432777
• Molar Refractivity: 74.4838 cm^3
• Polarizability: 28.516726 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%