4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

C16H24ClNO — CID 156783329

IUPAC4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCc1cccc(C)c1C12CCCCC1OCCN2.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-6-5-7-13(2)15(12)16-9-4-3-8-14(16)18-11-10-17-16;/h5-7,14,17H,3-4,8-11H2,1-2H3;1H
InChIKeyGYBQYMVGVJFTMA-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.48
Rot. Bonds1

About 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride

4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (PubChem CID 156783329) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
PubChem CID156783329
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
SMILESCc1cccc(C)c1C12CCCCC1OCCN2.Cl
InChIInChI=1S/C16H23NO.ClH/c1-12-6-5-7-13(2)15(12)16-9-4-3-8-14(16)18-11-10-17-16;/h5-7,14,17H,3-4,8-11H2,1-2H3;1H
InChIKeyGYBQYMVGVJFTMA-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The IUPAC name of 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride (CID 156783329) is 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The canonical SMILES for 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is Cc1cccc(C)c1C12CCCCC1OCCN2.Cl.
What is the InChIKey of 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
The InChIKey is GYBQYMVGVJFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-12-6-5-7-13(2)15(12)16-9-4-3-8-14(16)18-11-10-17-16;/h5-7,14,17H,3-4,8-11H2,1-2H3;1H.
What are the key properties of 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride?
4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(2,6-dimethylphenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 156783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).