5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine

C13H25NO2S — CID 106732402

IUPAC5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCC(C)S(=O)(=O)CCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12H,5-6,8-9,14H2,1-4H3
InChIKeyIRQCLRNXANCJRU-UHFFFAOYSA-N
MW259.42 g/mol
LogP2.27
Rot. Bonds4

About 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine

5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine (PubChem CID 106732402) has the molecular formula C13H25NO2S and a molecular weight of 259.42 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine
PubChem CID106732402
Molecular FormulaC13H25NO2S
Molecular Weight259.42 g/mol
Exact Mass259.16
IUPAC Name5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCC(C)S(=O)(=O)CCC1=CC(N)CC(C)(C)C1
InChIInChI=1S/C13H25NO2S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12H,5-6,8-9,14H2,1-4H3
InChIKeyIRQCLRNXANCJRU-UHFFFAOYSA-N
XLogP2.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine (CID 106732402) is 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine is CC(C)S(=O)(=O)CCC1=CC(N)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine?
The InChIKey is IRQCLRNXANCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12H,5-6,8-9,14H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine?
5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine has a molecular weight of 259.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 106732402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).