2-(quinolin-3-yl)ethan-1-amine

• ChemBase ID: 806672
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: C(Cc1cc2c(cccc2)nc1)N
• Canonical SMILES: NCCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H12N2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7-8H,5-6,12H2
• InChIKey: QECIVNFEWUNEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(quinolin-3-yl)ethanamine
• Synonyms: 2-(QUINOLIN-3-YL)ETHANAMINE

Database IDs

• CAS Number: 776333-52-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4618129
• LogD (pH = 7.4): -0.695541
• Log P: 1.5453302
• Molar Refractivity: 53.2077 cm^3
• Polarizability: 22.190222 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%