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

C13H25NO2S — CID 154750860

IUPACN-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCC(C)(C)N(CCS(C)(=O)=O)C1C=CCCC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)14(10-11-17(4,15)16)12-8-6-5-7-9-12/h6,8,12H,5,7,9-11H2,1-4H3
InChIKeyUWTUSXXOXBYVAZ-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.24
Rot. Bonds4

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

N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine (PubChem CID 154750860) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine
PubChem CID154750860
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine
SMILESCC(C)(C)N(CCS(C)(=O)=O)C1C=CCCC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)14(10-11-17(4,15)16)12-8-6-5-7-9-12/h6,8,12H,5,7,9-11H2,1-4H3
InChIKeyUWTUSXXOXBYVAZ-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-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 N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine?
The IUPAC name of N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine (CID 154750860) is N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine?
The canonical SMILES for N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine is CC(C)(C)N(CCS(C)(=O)=O)C1C=CCCC1.
What is the InChIKey of N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine?
The InChIKey is UWTUSXXOXBYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)14(10-11-17(4,15)16)12-8-6-5-7-9-12/h6,8,12H,5,7,9-11H2,1-4H3.
What are the key properties of N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine?
N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 154750860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).