1-benzyl-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 235111
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1(c2c(NCC1)cccc2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCNc2c1cccc2
• InChI: InChI=1S/C15H16N2/c1-2-6-13(7-3-1)12-17-11-10-16-14-8-4-5-9-15(14)17/h1-9,16H,10-12H2
• InChIKey: QDTKGICRPUUWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 1-benzyl-3,4-dihydro-2H-quinoxaline
• Synonyms: 1-benzyl-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD09026560
• PubChem SID: 164291021
• PubChem CID: 16244593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0565355
• LogD (pH = 7.4): 3.1063423
• Log P: 3.107016
• Molar Refractivity: 73.324 cm^3
• Polarizability: 27.042013 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%