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

• ChemBase ID: 286922
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: Cl.CC(C)CNc1c(N)cnc2c1cccc2
• Canonical SMILES: CC(CNc1c(N)cnc2c1cccc2)C.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14;/h3-6,8-9H,7,14H2,1-2H3,(H,15,16);1H
• InChIKey: ZRRAINCPRZTHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(2-methylpropyl)quinoline-3,4-diamine hydrochloride
• IUPAC Traditional name: 4-N-(2-methylpropyl)quinoline-3,4-diamine hydrochloride
• Synonyms: N4-Isobutylquinoline-3,4-diamine hydrochloride

Database IDs

• CAS Number: 935521-01-0
• MDL Number: MFCD08063180
• PubChem SID: 180672453
• PubChem CID: 24745205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6887938
• LogD (pH = 7.4): 1.1450136
• Log P: 2.0190558
• Molar Refractivity: 68.6177 cm^3
• Polarizability: 26.642853 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%