{2-[(3-butylisoquinolin-1-yl)oxy]ethyl}dimethylamine

• ChemBase ID: 129221
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: O(c1nc(cc2ccccc12)CCCC)CCN(C)C
• Canonical SMILES: CCCCc1cc2ccccc2c(n1)OCCN(C)C
• InChI: InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
• InChIKey: XNMYNYSCEJBRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-butylisoquinolin-1-yl)oxy]ethyl}dimethylamine
• IUPAC Traditional name: quinisocaine
• Synonyms: Quinisocaine

Database IDs

• CAS Number: 86-80-6
• PubChem SID: 162223518
• PubChem CID: 6857
• ATC CODE: D04AB05
• CHEMBL: 127643
• Chemspider ID: 6596
• KEGG ID: D08462
• Unique Ingredient Identifier: 772EN3BH6I
• Wikipedia Title: Quinisocaine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9388475
• LogD (pH = 7.4): 2.661797
• Log P: 3.9215243
• Molar Refractivity: 83.5675 cm^3
• Polarizability: 33.878204 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true