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

• ChemBase ID: 291875
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: Nc1c(NCC(C)C)c2ccccc2nc1
• Canonical SMILES: CC(CNc1c(N)cnc2c1cccc2)C
• InChI: InChI=1S/C13H17N3/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)
• InChIKey: JFMKIQOIIMSWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99010-09-0
• MDL Number: MFCD07782115
• PubChem SID: 180677406
• PubChem CID: 11298872

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+%; 97%