3-propyl-3,4-dihydro-2H-1,4-benzoxazine

C11H15NO — CID 20571251

IUPAC3-propyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCC1COc2ccccc2N1
InChIInChI=1S/C11H15NO/c1-2-5-9-8-13-11-7-4-3-6-10(11)12-9/h3-4,6-7,9,12H,2,5,8H2,1H3
InChIKeyZJKJZWNGHUXQAZ-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.66
Rot. Bonds2

About 3-propyl-3,4-dihydro-2H-1,4-benzoxazine

3-propyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 20571251) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-propyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-propyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID20571251
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-propyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCC1COc2ccccc2N1
InChIInChI=1S/C11H15NO/c1-2-5-9-8-13-11-7-4-3-6-10(11)12-9/h3-4,6-7,9,12H,2,5,8H2,1H3
InChIKeyZJKJZWNGHUXQAZ-UHFFFAOYSA-N
XLogP2.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-propyl-3,4-dihydro-2H-1,4-benzoxazine (CID 20571251) is 3-propyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-propyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-propyl-3,4-dihydro-2H-1,4-benzoxazine is CCCC1COc2ccccc2N1.
What is the InChIKey of 3-propyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZJKJZWNGHUXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-5-9-8-13-11-7-4-3-6-10(11)12-9/h3-4,6-7,9,12H,2,5,8H2,1H3.
What are the key properties of 3-propyl-3,4-dihydro-2H-1,4-benzoxazine?
3-propyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 177.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 20571251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).