2-benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine

• ChemBase ID: 84976
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1=C(OC(CC1(C)C)C)Cc1ccccc1
• Canonical SMILES: CC1OC(=NC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c1-11-10-14(2,3)15-13(16-11)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
• InChIKey: KDQDSZHGNOYQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine
• IUPAC Traditional name: 2-benzyl-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
• Synonyms: 2-benzyl-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine

Database IDs

• MDL Number: MFCD00014606
• PubChem SID: 162072092
• PubChem CID: 98984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9382296
• LogD (pH = 7.4): 2.9620087
• Log P: 2.9623206
• Molar Refractivity: 65.7296 cm^3
• Polarizability: 25.765976 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true