N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine

C12H25NO2S — CID 106730434

IUPACN-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCS(=O)(=O)C(C)C)CNCC
InChIInChI=1S/C12H25NO2S/c1-6-12(5,10-13-7-2)8-9-16(14,15)11(3)4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyLGFPBKFWPJIQIR-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.00
Rot. Bonds8

About N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine

N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine (PubChem CID 106730434) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine
PubChem CID106730434
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCS(=O)(=O)C(C)C)CNCC
InChIInChI=1S/C12H25NO2S/c1-6-12(5,10-13-7-2)8-9-16(14,15)11(3)4/h6,11,13H,1,7-10H2,2-5H3
InChIKeyLGFPBKFWPJIQIR-UHFFFAOYSA-N
XLogP2.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,2-diethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729966
2-ethenyl-N-ethyl-2-methylpentan-1-amine
CID 102640736
2-(2-ethylsulfonylethyl)-N,2-dimethylbut-3-en-1-amine
CID 102640549
2-methyl-1-(2-propan-2-ylsulfonylethylamino)pentan-2-ol
CID 106293022
ethyl 2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-enoate
CID 106727890
2,2,2-trifluoro-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106513185
N-(propan-2-ylsulfonylmethyl)ethanamine
CID 117036372
2-ethenyl-2-methyl-N-propan-2-ylpentan-1-amine
CID 102641061
2-(2-ethylsulfonylethyl)-2-methylbut-3-en-1-amine
CID 102640370
3,3-dimethyl-N-(2-methylpropyl)-5-propan-2-ylsulfonylpentan-1-amine
CID 106735479
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
2-ethyl-2-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106729796

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine?
The IUPAC name of N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine (CID 106730434) is N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine?
The canonical SMILES for N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine is C=CC(C)(CCS(=O)(=O)C(C)C)CNCC.
What is the InChIKey of N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine?
The InChIKey is LGFPBKFWPJIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-12(5,10-13-7-2)8-9-16(14,15)11(3)4/h6,11,13H,1,7-10H2,2-5H3.
What are the key properties of N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine?
N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-(2-propan-2-ylsulfonylethyl)but-3-en-1-amine is sourced from PubChem (CID 106730434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).