2-[2-(quinolin-2-yl)ethyl]aniline

• ChemBase ID: 56005
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: n1c2c(ccc1CCc1c(N)cccc1)cccc2
• Canonical SMILES: Nc1ccccc1CCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H16N2/c18-16-7-3-1-5-13(16)9-11-15-12-10-14-6-2-4-8-17(14)19-15/h1-8,10,12H,9,11,18H2
• InChIKey: FZBCGHASKLJZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(quinolin-2-yl)ethyl]aniline
• IUPAC Traditional name: 2-[2-(quinolin-2-yl)ethyl]aniline
• Synonyms: [2-(2-Quinolin-2-ylethyl)phenyl]amine

Database IDs

• MDL Number: MFCD00092074
• PubChem SID: 162060768
• PubChem CID: 37979282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5955684
• LogD (pH = 7.4): 3.7106187
• Log P: 3.712253
• Molar Refractivity: 78.5941 cm^3
• Polarizability: 31.341202 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false