N-(3-aminopropyl)-7-chloroquinolin-4-amine

• ChemBase ID: 124113
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: c12c(cc(cc1)Cl)nccc2NCCCN
• Canonical SMILES: NCCCNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)
• InChIKey: YXPOTYIIRALLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-7-chloroquinolin-4-amine
• IUPAC Traditional name: N-(3-aminopropyl)-7-chloroquinolin-4-amine
• Synonyms: N1-(7-chloroquinolin-4-yl)propane-1,3-diamine

Database IDs

• PubChem SID: 162218466
• PubChem CID: 245076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7614245
• LogD (pH = 7.4): -1.0963769
• Log P: 1.4706992
• Molar Refractivity: 67.7931 cm^3
• Polarizability: 27.00613 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true