1-tert-butyl-3,4-dihydro-2,1-benzoxazine

C12H17NO — CID 89212009

IUPAC1-tert-butyl-3,4-dihydro-2,1-benzoxazine
SMILESCC(C)(C)N1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-12(2,3)13-11-7-5-4-6-10(11)8-9-14-13/h4-7H,8-9H2,1-3H3
InChIKeyBQFBTBONUMGPSQ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.78
Rot. Bonds

About 1-tert-butyl-3,4-dihydro-2,1-benzoxazine

1-tert-butyl-3,4-dihydro-2,1-benzoxazine (PubChem CID 89212009) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-tert-butyl-3,4-dihydro-2,1-benzoxazine.

Molecular Properties

Compound Name1-tert-butyl-3,4-dihydro-2,1-benzoxazine
PubChem CID89212009
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-tert-butyl-3,4-dihydro-2,1-benzoxazine
SMILESCC(C)(C)N1OCCc2ccccc21
InChIInChI=1S/C12H17NO/c1-12(2,3)13-11-7-5-4-6-10(11)8-9-14-13/h4-7H,8-9H2,1-3H3
InChIKeyBQFBTBONUMGPSQ-UHFFFAOYSA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3,4-dihydropyrido[3,4-c]oxazine
CID 89212010
1-hydroxy-3,4-dihydro-2,1-benzoxazine
CID 152618983
5-tert-butyl-11,12-dihydro-10H-benzo[b][1]benzazocine
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1-(3,4-dihydro-2,1-benzoxazin-1-yl)-2-methylbutan-1-one
CID 10536866
1,3-ditert-butyl-4,5-dihydro-3H-1-benzazepin-2-one
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5-methyl-11,12-dihydro-10H-benzo[b][1]benzazocine
CID 58892341
ethane;1-methyl-3,4-dihydro-2H-quinoline
CID 91236662
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CID 158932753
CID 175549787
CID 175549787
2-(2,3-dihydroindol-1-yl)-2-methylpropanal
CID 130948019
1-trimethylsilyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 134893395
1-ditert-butylphosphoryl-3,4-dihydro-2H-quinoline
CID 134985582

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-dihydro-2,1-benzoxazine?
The IUPAC name of 1-tert-butyl-3,4-dihydro-2,1-benzoxazine (CID 89212009) is 1-tert-butyl-3,4-dihydro-2,1-benzoxazine.
What is the SMILES notation for 1-tert-butyl-3,4-dihydro-2,1-benzoxazine?
The canonical SMILES for 1-tert-butyl-3,4-dihydro-2,1-benzoxazine is CC(C)(C)N1OCCc2ccccc21.
What is the InChIKey of 1-tert-butyl-3,4-dihydro-2,1-benzoxazine?
The InChIKey is BQFBTBONUMGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2,3)13-11-7-5-4-6-10(11)8-9-14-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-3,4-dihydro-2,1-benzoxazine?
1-tert-butyl-3,4-dihydro-2,1-benzoxazine has a molecular weight of 191.27 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-dihydro-2,1-benzoxazine is sourced from PubChem (CID 89212009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).