6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine

C17H24ClNO — CID 114287007

IUPAC6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
SMILESCCC(C)(C)C1CCC2Oc3c(Cl)cccc3NC2C1
InChIInChI=1S/C17H24ClNO/c1-4-17(2,3)11-8-9-15-14(10-11)19-13-7-5-6-12(18)16(13)20-15/h5-7,11,14-15,19H,4,8-10H2,1-3H3
InChIKeyLIUGJOGGRCXGIU-UHFFFAOYSA-N
MW293.84 g/mol
LogP5.12
Rot. Bonds2

About 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine

6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine (PubChem CID 114287007) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine.

Molecular Properties

Compound Name6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
PubChem CID114287007
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
SMILESCCC(C)(C)C1CCC2Oc3c(Cl)cccc3NC2C1
InChIInChI=1S/C17H24ClNO/c1-4-17(2,3)11-8-9-15-14(10-11)19-13-7-5-6-12(18)16(13)20-15/h5-7,11,14-15,19H,4,8-10H2,1-3H3
InChIKeyLIUGJOGGRCXGIU-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.84
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine?
The IUPAC name of 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine (CID 114287007) is 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine.
What is the SMILES notation for 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine?
The canonical SMILES for 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine is CCC(C)(C)C1CCC2Oc3c(Cl)cccc3NC2C1.
What is the InChIKey of 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine?
The InChIKey is LIUGJOGGRCXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-4-17(2,3)11-8-9-15-14(10-11)19-13-7-5-6-12(18)16(13)20-15/h5-7,11,14-15,19H,4,8-10H2,1-3H3.
What are the key properties of 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine?
6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine has a molecular weight of 293.84 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-methylbutan-2-yl)-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine is sourced from PubChem (CID 114287007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).