2-(4-methoxyphenyl)-decahydroquinoxaline

• ChemBase ID: 22373
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1C(CNC2CCCCC12)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CNC2C(N1)CCCC2
• InChI: InChI=1S/C15H22N2O/c1-18-12-8-6-11(7-9-12)15-10-16-13-4-2-3-5-14(13)17-15/h6-9,13-17H,2-5,10H2,1H3
• InChIKey: ULTNYLBOBQQJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-decahydroquinoxaline
• IUPAC Traditional name: 2-(4-methoxyphenyl)-decahydroquinoxaline
• Synonyms: 2-(4-Methoxy-phenyl)-decahydro-quinoxaline

Database IDs

• MDL Number: MFCD07021286
• PubChem SID: 160985680
• PubChem CID: 16740844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9534916
• LogD (pH = 7.4): 0.34442368
• Log P: 2.312231
• Molar Refractivity: 72.2782 cm^3
• Polarizability: 29.187647 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%