4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine

C12H17NO — CID 144630520

IUPAC4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine
SMILESCCN1c2ccccc2OCC1(C)C
InChIInChI=1S/C12H17NO/c1-4-13-10-7-5-6-8-11(10)14-9-12(13,2)3/h5-8H,4,9H2,1-3H3
InChIKeySHUKXCQCXGBFHG-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.68
Rot. Bonds1

About 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine

4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine (PubChem CID 144630520) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine
PubChem CID144630520
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine
SMILESCCN1c2ccccc2OCC1(C)C
InChIInChI=1S/C12H17NO/c1-4-13-10-7-5-6-8-11(10)14-9-12(13,2)3/h5-8H,4,9H2,1-3H3
InChIKeySHUKXCQCXGBFHG-UHFFFAOYSA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine?
The IUPAC name of 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine (CID 144630520) is 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine.
What is the SMILES notation for 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine is CCN1c2ccccc2OCC1(C)C.
What is the InChIKey of 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine?
The InChIKey is SHUKXCQCXGBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-13-10-7-5-6-8-11(10)14-9-12(13,2)3/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine?
4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine has a molecular weight of 191.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,3-dimethyl-2H-1,4-benzoxazine is sourced from PubChem (CID 144630520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).