3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane

C12H19NO — CID 142860963

IUPAC3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane
SMILESCC.CC1(C)COc2ccccc2N1
InChIInChI=1S/C10H13NO.C2H6/c1-10(2)7-12-9-6-4-3-5-8(9)11-10;1-2/h3-6,11H,7H2,1-2H3;1-2H3
InChIKeyPEPXIJJHSJJIEA-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.30
Rot. Bonds

About 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane

3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane (PubChem CID 142860963) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane
PubChem CID142860963
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane
SMILESCC.CC1(C)COc2ccccc2N1
InChIInChI=1S/C10H13NO.C2H6/c1-10(2)7-12-9-6-4-3-5-8(9)11-10;1-2/h3-6,11H,7H2,1-2H3;1-2H3
InChIKeyPEPXIJJHSJJIEA-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane (CID 142860963) is 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane is CC.CC1(C)COc2ccccc2N1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane?
The InChIKey is PEPXIJJHSJJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C2H6/c1-10(2)7-12-9-6-4-3-5-8(9)11-10;1-2/h3-6,11H,7H2,1-2H3;1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane?
3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane has a molecular weight of 193.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane is sourced from PubChem (CID 142860963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).