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

• ChemBase ID: 54838
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: O(c1cc(NCCCC(N)C)c2ncccc2c1)C
• Canonical SMILES: COc1cc(NCCCC(N)C)c2c(c1)cccn2
• InChI: InChI=1S/C15H21N3O/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
• InChIKey: NBAFIBBHADOTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminopentyl)-6-methoxyquinolin-8-amine
• IUPAC Traditional name: N-(4-aminopentyl)-6-methoxyquinolin-8-amine
• Synonyms: N1-(6-Methoxy-8-quinolinyl)-1,4-pentanediamine

Database IDs

• CAS Number: 525-61-1
• MDL Number: MFCD00681307
• PubChem SID: 162059601
• PubChem CID: 68928

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