1-butylisoquinolin-3-amine

• ChemBase ID: 812617
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: Nc1cc2c(cccc2)c(n1)CCCC
• Canonical SMILES: CCCCc1nc(N)cc2c1cccc2
• InChI: InChI=1S/C13H16N2/c1-2-3-8-12-11-7-5-4-6-10(11)9-13(14)15-12/h4-7,9H,2-3,8H2,1H3,(H2,14,15)
• InChIKey: MSKJXZSRLUEWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylisoquinolin-3-amine
• IUPAC Traditional name: 1-butylisoquinolin-3-amine
• Synonyms: 1-BUTYL-ISOQUINOLIN-3-YLAMINE

Database IDs

• CAS Number: 82117-28-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5508764
• LogD (pH = 7.4): 2.883907
• Log P: 3.231625
• Molar Refractivity: 63.7856 cm^3
• Polarizability: 25.45718 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%