{3-[(7-chloroquinolin-4-yl)amino]propyl}(methyl)amine

• ChemBase ID: 124114
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: c12c(cc(cc1)Cl)nccc2NCCCNC
• Canonical SMILES: CNCCCNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C13H16ClN3/c1-15-6-2-7-16-12-5-8-17-13-9-10(14)3-4-11(12)13/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,17)
• InChIKey: DSQFFQFYQVGMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(7-chloroquinolin-4-yl)amino]propyl}(methyl)amine
• IUPAC Traditional name: {3-[(7-chloroquinolin-4-yl)amino]propyl}(methyl)amine
• Synonyms: N1-(7-chloroquinolin-4-yl)-N3-methylpropane-1,3-diamine

Database IDs

• PubChem SID: 162218467
• PubChem CID: 6472985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5455065
• LogD (pH = 7.4): -1.0198743
• Log P: 1.9032795
• Molar Refractivity: 72.5677 cm^3
• Polarizability: 28.851736 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true