2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline

C20H24N2O2S — CID 58754824

IUPAC2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline
SMILESCN(C)OOSc1ccc(-c2ccc(N)c(C3=CCCCC3)c2)cc1
InChIInChI=1S/C20H24N2O2S/c1-22(2)23-24-25-18-11-8-15(9-12-18)17-10-13-20(21)19(14-17)16-6-4-3-5-7-16/h6,8-14H,3-5,7,21H2,1-2H3
InChIKeyCZWCZTZTMBPGJT-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.33
Rot. Bonds6

About 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline

2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline (PubChem CID 58754824) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline
PubChem CID58754824
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline
SMILESCN(C)OOSc1ccc(-c2ccc(N)c(C3=CCCCC3)c2)cc1
InChIInChI=1S/C20H24N2O2S/c1-22(2)23-24-25-18-11-8-15(9-12-18)17-10-13-20(21)19(14-17)16-6-4-3-5-7-16/h6,8-14H,3-5,7,21H2,1-2H3
InChIKeyCZWCZTZTMBPGJT-UHFFFAOYSA-N
XLogP5.33
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline?
The IUPAC name of 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline (CID 58754824) is 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline is CN(C)OOSc1ccc(-c2ccc(N)c(C3=CCCCC3)c2)cc1.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline?
The InChIKey is CZWCZTZTMBPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-22(2)23-24-25-18-11-8-15(9-12-18)17-10-13-20(21)19(14-17)16-6-4-3-5-7-16/h6,8-14H,3-5,7,21H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline?
2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline has a molecular weight of 356.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-[4-(dimethylaminoperoxysulfanyl)phenyl]aniline is sourced from PubChem (CID 58754824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).