N-(2-aminoethyl)-7-chloroquinolin-4-amine

• ChemBase ID: 124112
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c12c(cc(cc1)Cl)nccc2NCCN
• Canonical SMILES: NCCNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H12ClN3/c12-8-1-2-9-10(15-6-4-13)3-5-14-11(9)7-8/h1-3,5,7H,4,6,13H2,(H,14,15)
• InChIKey: XBDASFGJHWAFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-7-chloroquinolin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-7-chloroquinolin-4-amine
• Synonyms: N1-(7-chloroquinolin-4-yl)ethane-1,2-diamine

Database IDs

• PubChem SID: 162218465
• PubChem CID: 221208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8064384
• LogD (pH = 7.4): -0.98450446
• Log P: 1.4107394
• Molar Refractivity: 62.9277 cm^3
• Polarizability: 25.160696 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true