6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine

C16H25NO — CID 162423996

IUPAC6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)OCCN2
InChIInChI=1S/C16H25NO/c1-15(2,3)11-9-13-14(18-8-7-17-13)10-12(11)16(4,5)6/h9-10,17H,7-8H2,1-6H3
InChIKeyVDJGGUDCLFEFPX-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.09
Rot. Bonds

About 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine

6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 162423996) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID162423996
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)OCCN2
InChIInChI=1S/C16H25NO/c1-15(2,3)11-9-13-14(18-8-7-17-13)10-12(11)16(4,5)6/h9-10,17H,7-8H2,1-6H3
InChIKeyVDJGGUDCLFEFPX-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine (CID 162423996) is 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1cc2c(cc1C(C)(C)C)OCCN2.
What is the InChIKey of 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VDJGGUDCLFEFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-15(2,3)11-9-13-14(18-8-7-17-13)10-12(11)16(4,5)6/h9-10,17H,7-8H2,1-6H3.
What are the key properties of 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine?
6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 247.38 g/mol, XLogP of 4.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 162423996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).