N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine

• ChemBase ID: 798311
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: C(CCCN(C1CCCc2c1nccc2)Cc1[nH]c2c(n1)cccc2)N
• Canonical SMILES: NCCCCN(C1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)
• InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• IUPAC Traditional name: N-(4-aminobutyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
• Synonyms: n'-(1h-benzimidazol-2-ylmethyl)-n'-((s)-5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

Database IDs

• CAS Number: 558447-26-0

CALCULATED PROPERTIES

• Acid pKa: 11.502332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7585487
• LogD (pH = 7.4): 0.030756213
• Log P: 2.6122575
• Molar Refractivity: 104.4884 cm^3
• Polarizability: 42.224 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%