5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine

C12H17NO — CID 137426093

IUPAC5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC(C)c1cccc2c1NCCO2
InChIInChI=1S/C12H17NO/c1-3-9(2)10-5-4-6-11-12(10)13-7-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyXDBZRYKHVSYGJW-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.00
Rot. Bonds2

About 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine

5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 137426093) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID137426093
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC(C)c1cccc2c1NCCO2
InChIInChI=1S/C12H17NO/c1-3-9(2)10-5-4-6-11-12(10)13-7-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyXDBZRYKHVSYGJW-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine (CID 137426093) is 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine is CCC(C)c1cccc2c1NCCO2.
What is the InChIKey of 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is XDBZRYKHVSYGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-9(2)10-5-4-6-11-12(10)13-7-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3.
What are the key properties of 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 191.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 137426093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).