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

C12H23NO — CID 148802324

IUPAC2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC1NC2CCCCC2OC1CC
InChIInChI=1S/C12H23NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h9-13H,3-8H2,1-2H3
InChIKeyOOGRVEXNNJAFIT-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.47
Rot. Bonds2

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

2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 148802324) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID148802324
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC1NC2CCCCC2OC1CC
InChIInChI=1S/C12H23NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h9-13H,3-8H2,1-2H3
InChIKeyOOGRVEXNNJAFIT-UHFFFAOYSA-N
XLogP2.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine with MolForge

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Related Compounds

2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
CID 164705933
7-ethyl-6-azabicyclo[3.2.0]heptane
CID 153054846
ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane
CID 158159341
(3aR,7aR)-2-ethyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine
CID 154970415
(3aS,7aS)-2-ethyl-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine
CID 154970470
(7aS)-3-ethyl-2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 89284134
(1R,2R,5R,6R)-9-oxa-10-azatricyclo[4.2.1.12,5]decane
CID 124727328
4-ethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 66916406
(2S,3R,4aS,8aR)-2-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10888666
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
CID 10354168
(1R,6S)-7-azabicyclo[4.1.0]heptane
CID 637980

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 148802324) is 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CCC1NC2CCCCC2OC1CC.
What is the InChIKey of 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is OOGRVEXNNJAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h9-13H,3-8H2,1-2H3.
What are the key properties of 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 197.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 148802324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).