4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

C13H25NO2S — CID 164769214

IUPAC4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3
InChIKeyZTOWOAJZMVXYHT-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.15
Rot. Bonds4

About 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (PubChem CID 164769214) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
PubChem CID164769214
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3
InChIKeyZTOWOAJZMVXYHT-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The IUPAC name of 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (CID 164769214) is 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The canonical SMILES for 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is CC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The InChIKey is ZTOWOAJZMVXYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-17(4,15)16/h5,12,14H,6-10H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 164769214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).