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

C16H23NO — CID 55159045

IUPAC6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC1CCC2OCC(c3ccccc3)NC2C1
InChIInChI=1S/C16H23NO/c1-2-12-8-9-16-14(10-12)17-15(11-18-16)13-6-4-3-5-7-13/h3-7,12,14-17H,2,8-11H2,1H3
InChIKeyASCNUQGVXLWJFB-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.29
Rot. Bonds2

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

6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 55159045) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID55159045
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC1CCC2OCC(c3ccccc3)NC2C1
InChIInChI=1S/C16H23NO/c1-2-12-8-9-16-14(10-12)17-15(11-18-16)13-6-4-3-5-7-13/h3-7,12,14-17H,2,8-11H2,1H3
InChIKeyASCNUQGVXLWJFB-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 55159045) is 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CCC1CCC2OCC(c3ccccc3)NC2C1.
What is the InChIKey of 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is ASCNUQGVXLWJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-12-8-9-16-14(10-12)17-15(11-18-16)13-6-4-3-5-7-13/h3-7,12,14-17H,2,8-11H2,1H3.
What are the key properties of 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 245.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 55159045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).