2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine

C12H27NO3S — CID 55107039

IUPAC2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine
SMILESCCC(CC)(CCS(C)(=O)=O)CNCCOC
InChIInChI=1S/C12H27NO3S/c1-5-12(6-2,7-10-17(4,14)15)11-13-8-9-16-3/h13H,5-11H2,1-4H3
InChIKeyXGSXOVBNQWQNNI-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.46
Rot. Bonds10

About 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine

2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine (PubChem CID 55107039) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine
PubChem CID55107039
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine
SMILESCCC(CC)(CCS(C)(=O)=O)CNCCOC
InChIInChI=1S/C12H27NO3S/c1-5-12(6-2,7-10-17(4,14)15)11-13-8-9-16-3/h13H,5-11H2,1-4H3
InChIKeyXGSXOVBNQWQNNI-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine (CID 55107039) is 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine is CCC(CC)(CCS(C)(=O)=O)CNCCOC.
What is the InChIKey of 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is XGSXOVBNQWQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-5-12(6-2,7-10-17(4,14)15)11-13-8-9-16-3/h13H,5-11H2,1-4H3.
What are the key properties of 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine?
2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 265.42 g/mol, XLogP of 1.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N-(2-methoxyethyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 55107039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).