3-(4a,8a-dihydroquinoxalin-2-yl)aniline

• ChemBase ID: 89218
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: N1=C(c2cccc(c2)N)C=NC2C1C=CC=C2
• Canonical SMILES: Nc1cccc(c1)C1=NC2C(N=C1)C=CC=C2
• InChI: InChI=1S/C14H13N3/c15-11-5-3-4-10(8-11)14-9-16-12-6-1-2-7-13(12)17-14/h1-9,12-13H,15H2
• InChIKey: NXWUUVBGDHHZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4a,8a-dihydroquinoxalin-2-yl)aniline
• IUPAC Traditional name: 3-(4a,8a-dihydroquinoxalin-2-yl)aniline
• Synonyms: 3-(4a,8a-Dihydroquinoxalin-2-yl)aniline

Database IDs

• PubChem SID: 162104692
• PubChem CID: 2763969

CALCULATED PROPERTIES

• Acid pKa: 18.426725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51132804
• LogD (pH = 7.4): 1.9262713
• Log P: 2.095229
• Molar Refractivity: 71.9647 cm^3
• Polarizability: 25.717785 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true