3-methyl-N-(2-methylsulfonylethyl)butan-1-amine

C8H19NO2S — CID 20811828

IUPAC3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
SMILESCC(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C8H19NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h8-9H,4-7H2,1-3H3
InChIKeyLALNCNRKANFQHN-UHFFFAOYSA-N
MW193.31 g/mol
LogP0.67
Rot. Bonds6

About 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine

3-methyl-N-(2-methylsulfonylethyl)butan-1-amine (PubChem CID 20811828) has the molecular formula C8H19NO2S and a molecular weight of 193.31 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
PubChem CID20811828
Molecular FormulaC8H19NO2S
Molecular Weight193.31 g/mol
Exact Mass193.11
IUPAC Name3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
SMILESCC(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C8H19NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h8-9H,4-7H2,1-3H3
InChIKeyLALNCNRKANFQHN-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine (CID 20811828) is 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine is CC(C)CCNCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine?
The InChIKey is LALNCNRKANFQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine?
3-methyl-N-(2-methylsulfonylethyl)butan-1-amine has a molecular weight of 193.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfonylethyl)butan-1-amine is sourced from PubChem (CID 20811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).