N-(4-aminopentyl)-6-methoxyquinolin-8-amine dihydrochloride

• ChemBase ID: 13872
• Molecular Formular: C15H23Cl2N3O
• Molecular Mass: 332.26862
• Monoisotopic Mass: 331.12181773
• SMILES: c12c(cc(cc1cccn2)OC)NCCCC(C)N.Cl.Cl
• Canonical SMILES: COc1cc(NCCCC(N)C)c2c(c1)cccn2.Cl.Cl
• InChI: InChI=1S/C15H21N3O.2ClH/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14;;/h4,6,8-11,17H,3,5,7,16H2,1-2H3;2*1H
• InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminopentyl)-6-methoxyquinolin-8-amine dihydrochloride
• IUPAC Traditional name: N-(4-aminopentyl)-6-methoxyquinolin-8-amine dihydrochloride
• Synonyms: N1-(6-Methoxy-quinolin-8-yl)-pentane-1,4-diamine dihydrochloride

Database IDs

• MDL Number: MFCD00602080
• PubChem SID: 160977179
• PubChem CID: 12302978

CALCULATED PROPERTIES

• Acid pKa: 17.878048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4029169
• LogD (pH = 7.4): -1.0879605
• Log P: 1.642921
• Molar Refractivity: 78.5149 cm^3
• Polarizability: 31.378551 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false