6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine

C14H20N2O — CID 118549050

IUPAC6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine
SMILESCC1=CC(C2C=C3NCCOC3=CC2)CNC1
InChIInChI=1S/C14H20N2O/c1-10-6-12(9-15-8-10)11-2-3-14-13(7-11)16-4-5-17-14/h3,6-7,11-12,15-16H,2,4-5,8-9H2,1H3
InChIKeyIGGQYYJAVIGFNK-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.56
Rot. Bonds1

About 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine

6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine (PubChem CID 118549050) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine
PubChem CID118549050
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine
SMILESCC1=CC(C2C=C3NCCOC3=CC2)CNC1
InChIInChI=1S/C14H20N2O/c1-10-6-12(9-15-8-10)11-2-3-14-13(7-11)16-4-5-17-14/h3,6-7,11-12,15-16H,2,4-5,8-9H2,1H3
InChIKeyIGGQYYJAVIGFNK-UHFFFAOYSA-N
XLogP1.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine (CID 118549050) is 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine is CC1=CC(C2C=C3NCCOC3=CC2)CNC1.
What is the InChIKey of 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is IGGQYYJAVIGFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10-6-12(9-15-8-10)11-2-3-14-13(7-11)16-4-5-17-14/h3,6-7,11-12,15-16H,2,4-5,8-9H2,1H3.
What are the key properties of 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine?
6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 232.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)-3,4,6,7-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 118549050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).