4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C15H19Cl2NO — CID 58954910

IUPAC4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCN1COC2CCCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO/c1-18-9-15(7-3-2-4-14(15)19-10-18)11-5-6-12(16)13(17)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3
InChIKeyWUZCGLBJMGGJMO-UHFFFAOYSA-N
MW300.23 g/mol
LogP4.09
Rot. Bonds1

About 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 58954910) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID58954910
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCN1COC2CCCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO/c1-18-9-15(7-3-2-4-14(15)19-10-18)11-5-6-12(16)13(17)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3
InChIKeyWUZCGLBJMGGJMO-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

(1R,2S,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719457
(1R,2R,9aR)-1-(3,4-dichlorophenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719987
1-[1-(3,4-dichlorophenyl)-2-methoxycyclohexyl]-N,N-dimethylmethanamine
CID 58954835
1-[1-(3,4-dichlorophenyl)-2-methoxycyclohexyl]-N-methylmethanamine
CID 58954877
2-(3,4-Dichlorophenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 58954975
2-(3,4-Dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 68673465
1-[1-(3,4-dichlorophenyl)-4-methoxycyclohexyl]-N,N-dimethylmethanamine
CID 68674977
1-[1-(3,4-dichlorophenyl)-3-methoxycyclohexyl]-N,N-dimethylmethanamine
CID 69329221
Threo-1-aza-4alpha-hydroxy-5-(3,4-dichlorophenyl)[4.4.0]decane hydrochloride
CID 16719342
Threo-1-aza-4beta-hydroxy-5-(3,4-dichlorophenyl)[4.4.0]decane hydrochloride
CID 16719458
3-(Cyclohexylmethyl)-5-(3,4-dichlorophenyl)-5-prop-2-enyl-1,3-oxazinan-2-one
CID 22102480
(3S)-3-(3,4-dichlorophenyl)-3-(methoxymethyl)piperidine
CID 46245101

Frequently Asked Questions

What is the IUPAC name of 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 58954910) is 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CN1COC2CCCCC2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is WUZCGLBJMGGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-18-9-15(7-3-2-4-14(15)19-10-18)11-5-6-12(16)13(17)8-11/h5-6,8,14H,2-4,7,9-10H2,1H3.
What are the key properties of 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 300.23 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3,4-dichlorophenyl)-3-methyl-4,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 58954910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).