6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C18H27NO — CID 63183778

IUPAC6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)(C)C1CCC2OCC(c3ccccc3)NC2C1
InChIInChI=1S/C18H27NO/c1-18(2,3)14-9-10-17-15(11-14)19-16(12-20-17)13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3
InChIKeyNRZWGTJGUSOSPT-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.93
Rot. Bonds1

About 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 63183778) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID63183778
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)(C)C1CCC2OCC(c3ccccc3)NC2C1
InChIInChI=1S/C18H27NO/c1-18(2,3)14-9-10-17-15(11-14)19-16(12-20-17)13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3
InChIKeyNRZWGTJGUSOSPT-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 63183778) is 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CC(C)(C)C1CCC2OCC(c3ccccc3)NC2C1.
What is the InChIKey of 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is NRZWGTJGUSOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)14-9-10-17-15(11-14)19-16(12-20-17)13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 273.42 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 63183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).