2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine

C12H25NO2S — CID 102640881

IUPAC2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CCS(=O)(=O)CC)CNCCC
InChIInChI=1S/C12H25NO2S/c1-5-9-13-11-12(4,6-2)8-10-16(14,15)7-3/h6,13H,2,5,7-11H2,1,3-4H3
InChIKeyWUZNTXNGHLIKMP-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.00
Rot. Bonds9

About 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine

2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 102640881) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine
PubChem CID102640881
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CCS(=O)(=O)CC)CNCCC
InChIInChI=1S/C12H25NO2S/c1-5-9-13-11-12(4,6-2)8-10-16(14,15)7-3/h6,13H,2,5,7-11H2,1,3-4H3
InChIKeyWUZNTXNGHLIKMP-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-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

Related Compounds

N-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939
N-(3-methylsulfonylpropyl)but-3-en-1-amine
CID 64314647
N-(3-methylsulfonylpropyl)pent-4-en-1-amine
CID 64314648
N-[(1,1-dioxothiolan-3-yl)methyl]but-3-en-1-amine
CID 64314879
N-[(1,1-dioxothiolan-3-yl)methyl]pent-4-en-1-amine
CID 64314880
N-(2-methylsulfonylethyl)pent-4-en-1-amine
CID 64315814
3-methyl-1,1-dioxo-N-pent-4-enylthiolan-3-amine
CID 64316061
N-(1-methylsulfonylpropan-2-yl)pent-4-en-1-amine
CID 64643973
N-(2-methyl-2-methylsulfonylpropyl)pent-4-en-1-amine
CID 79552465
2-Methyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
CID 102640283

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine (CID 102640881) is 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine is C=CC(C)(CCS(=O)(=O)CC)CNCCC.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is WUZNTXNGHLIKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-9-13-11-12(4,6-2)8-10-16(14,15)7-3/h6,13H,2,5,7-11H2,1,3-4H3.
What are the key properties of 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine?
2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102640881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).