2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine

C12H25NO2S — CID 102640816

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

About 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine

2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine (PubChem CID 102640816) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine
PubChem CID102640816
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine
SMILESC=CC(C)(CCCS(C)(=O)=O)CNCCC
InChIInChI=1S/C12H25NO2S/c1-5-9-13-11-12(3,6-2)8-7-10-16(4,14)15/h6,13H,2,5,7-11H2,1,3-4H3
InChIKeyNMIWRAZKJSVKRU-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'}

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Related Compounds

N-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
N-ethyl-2,2-dimethyl-5-methylsulfonylpentan-1-amine
CID 63196021
2,2-dimethyl-5-methylsulfonyl-N-propylpentan-1-amine
CID 63196022
N-(3-methylsulfonylpropyl)pent-4-en-1-amine
CID 64314648
N-(2-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 65708705
N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 75387511
N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 83155772
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 97240088
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
CID 97240089
2-Ethenyl-2-methyl-5-methylsulfonylpentan-1-amine
CID 102640295
2-Ethenyl-5-ethylsulfonyl-2-methylpentan-1-amine
CID 102640384
N,2-dimethyl-2-(2-methylsulfonylethyl)but-3-en-1-amine
CID 102640464

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine?
The IUPAC name of 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine (CID 102640816) is 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine?
The canonical SMILES for 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine is C=CC(C)(CCCS(C)(=O)=O)CNCCC.
What is the InChIKey of 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine?
The InChIKey is NMIWRAZKJSVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-9-13-11-12(3,6-2)8-7-10-16(4,14)15/h6,13H,2,5,7-11H2,1,3-4H3.
What are the key properties of 2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine?
2-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-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-ethenyl-2-methyl-5-methylsulfonyl-N-propylpentan-1-amine is sourced from PubChem (CID 102640816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).