4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine

C16H25NO — CID 59483844

IUPAC4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)c1cccc2c1N(C(C)(C)C)CCO2
InChIInChI=1S/C16H25NO/c1-15(2,3)12-8-7-9-13-14(12)17(10-11-18-13)16(4,5)6/h7-9H,10-11H2,1-6H3
InChIKeyHRFYZTYINYWXAA-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.98
Rot. Bonds

About 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine

4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 59483844) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine
PubChem CID59483844
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)c1cccc2c1N(C(C)(C)C)CCO2
InChIInChI=1S/C16H25NO/c1-15(2,3)12-8-7-9-13-14(12)17(10-11-18-13)16(4,5)6/h7-9H,10-11H2,1-6H3
InChIKeyHRFYZTYINYWXAA-UHFFFAOYSA-N
XLogP3.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

19-Methoxy-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 9882594
Dabelotine
CID 177949
8-Methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 4266080
(7S)-19-methoxy-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 10924369
(7R)-19-methoxy-5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 11033734
1-Ethyl-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10090854
8-Ethoxy-2,2-dimethyl-1,2-dihydroquinoline
CID 44383798
8-ethoxyspiro[1H-quinoline-2,1'-cyclohexane]
CID 44383905
8-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline
CID 604775
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 43811105
8-Methoxy-1,2,3,4-tetrahydroquinoline
CID 5200345
Benzenamine, 2-butoxy-N,N-dibutyl-5-(1,1,3,3-tetramethylbutyl)-
CID 9930284

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine (CID 59483844) is 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine is CC(C)(C)c1cccc2c1N(C(C)(C)C)CCO2.
What is the InChIKey of 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is HRFYZTYINYWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-15(2,3)12-8-7-9-13-14(12)17(10-11-18-13)16(4,5)6/h7-9H,10-11H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine?
4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 247.38 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59483844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).