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

C14H19NO — CID 571843

IUPAC2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
SMILESc1ccc(C2NC3CCCCC3CO2)cc1
InChIInChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-3,6-7,12-15H,4-5,8-10H2
InChIKeyIXIAAIJAWMIALK-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.86
Rot. Bonds1

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

2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine (PubChem CID 571843) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine.

Molecular Properties

Compound Name2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
PubChem CID571843
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
SMILESc1ccc(C2NC3CCCCC3CO2)cc1
InChIInChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-3,6-7,12-15H,4-5,8-10H2
InChIKeyIXIAAIJAWMIALK-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The IUPAC name of 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine (CID 571843) is 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine.
What is the SMILES notation for 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The canonical SMILES for 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine is c1ccc(C2NC3CCCCC3CO2)cc1.
What is the InChIKey of 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
The InChIKey is IXIAAIJAWMIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-3,6-7,12-15H,4-5,8-10H2.
What are the key properties of 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine?
2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine has a molecular weight of 217.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine is sourced from PubChem (CID 571843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).