2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine

C11H17NO — CID 58787092

IUPAC2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
SMILESCCC1CN(C)C2C=CC=CC2O1
InChIInChI=1S/C11H17NO/c1-3-9-8-12(2)10-6-4-5-7-11(10)13-9/h4-7,9-11H,3,8H2,1-2H3
InChIKeyYPYFAVJGZLFNRM-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.59
Rot. Bonds1

About 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine

2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine (PubChem CID 58787092) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
PubChem CID58787092
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
SMILESCCC1CN(C)C2C=CC=CC2O1
InChIInChI=1S/C11H17NO/c1-3-9-8-12(2)10-6-4-5-7-11(10)13-9/h4-7,9-11H,3,8H2,1-2H3
InChIKeyYPYFAVJGZLFNRM-UHFFFAOYSA-N
XLogP1.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The IUPAC name of 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine (CID 58787092) is 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The canonical SMILES for 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine is CCC1CN(C)C2C=CC=CC2O1.
What is the InChIKey of 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The InChIKey is YPYFAVJGZLFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-9-8-12(2)10-6-4-5-7-11(10)13-9/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine has a molecular weight of 179.26 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 58787092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).