3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C17H25NO — CID 64751241

IUPAC3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC1CC(C)C2NC(Cc3ccccc3)COC2C1
InChIInChI=1S/C17H25NO/c1-12-8-13(2)17-16(9-12)19-11-15(18-17)10-14-6-4-3-5-7-14/h3-7,12-13,15-18H,8-11H2,1-2H3
InChIKeyINEQXQFCQNDJBL-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.02
Rot. Bonds2

About 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 64751241) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID64751241
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC1CC(C)C2NC(Cc3ccccc3)COC2C1
InChIInChI=1S/C17H25NO/c1-12-8-13(2)17-16(9-12)19-11-15(18-17)10-14-6-4-3-5-7-14/h3-7,12-13,15-18H,8-11H2,1-2H3
InChIKeyINEQXQFCQNDJBL-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 64751241) is 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CC1CC(C)C2NC(Cc3ccccc3)COC2C1.
What is the InChIKey of 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is INEQXQFCQNDJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12-8-13(2)17-16(9-12)19-11-15(18-17)10-14-6-4-3-5-7-14/h3-7,12-13,15-18H,8-11H2,1-2H3.
What are the key properties of 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 259.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 64751241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).