3-phenyl-1-(quinoxalin-2-yl)propan-1-amine

• ChemBase ID: 811019
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: NC(CCc1ccccc1)c1cnc2c(cccc2)n1
• Canonical SMILES: NC(c1cnc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C17H17N3/c18-14(11-10-13-6-2-1-3-7-13)17-12-19-15-8-4-5-9-16(15)20-17/h1-9,12,14H,10-11,18H2
• InChIKey: KQHRPSMMQKDCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(quinoxalin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-phenyl-1-(quinoxalin-2-yl)propan-1-amine
• Synonyms: 3-PHENYL-1-QUINOXALIN-2-YL-PROPYLAMINE

Database IDs

• CAS Number: 885275-30-9

CALCULATED PROPERTIES

• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41504297
• LogD (pH = 7.4): 1.9630406
• Log P: 3.175978
• Molar Refractivity: 79.1155 cm^3
• Polarizability: 32.735622 Å^3

PROPERTIES

Product Information

• Purity: 98%