3-benzyl-8a-methoxy-octahydro-2H-1,3-benzoxazine-4a-carbonitrile

• ChemBase ID: 259505
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C12(C(OCN(C1)Cc1ccccc1)(OC)CCCC2)C#N
• Canonical SMILES: N#CC12CCCCC2(OC)OCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H22N2O2/c1-20-17-10-6-5-9-16(17,12-18)13-19(14-21-17)11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-11,13-14H2,1H3
• InChIKey: PFLJRAHBPVSEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8a-methoxy-octahydro-2H-1,3-benzoxazine-4a-carbonitrile
• IUPAC Traditional name: 3-benzyl-8a-methoxy-hexahydro-1,3-benzoxazine-4a-carbonitrile
• Synonyms: 3-benzyl-8a-methoxy-octahydro-2H-1,3-benzoxazine-4a-carbonitrile

Database IDs

• MDL Number: MFCD11858074
• PubChem SID: 164315415
• PubChem CID: 45791427

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1765375
• LogD (pH = 7.4): 3.2314537
• Log P: 3.2322006
• Molar Refractivity: 80.8764 cm^3
• Polarizability: 31.876905 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%