3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine

C13H22N2O2S — CID 84587740

IUPAC3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine
SMILESCC(C)CC(NCCS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C13H22N2O2S/c1-11(2)10-13(12-6-4-5-7-14-12)15-8-9-18(3,16)17/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyVCMXOAXUCRFQFA-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.80
Rot. Bonds7

About 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine

3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine (PubChem CID 84587740) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine
PubChem CID84587740
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine
SMILESCC(C)CC(NCCS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C13H22N2O2S/c1-11(2)10-13(12-6-4-5-7-14-12)15-8-9-18(3,16)17/h4-7,11,13,15H,8-10H2,1-3H3
InChIKeyVCMXOAXUCRFQFA-UHFFFAOYSA-N
XLogP1.80
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine (CID 84587740) is 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine is CC(C)CC(NCCS(C)(=O)=O)c1ccccn1.
What is the InChIKey of 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine?
The InChIKey is VCMXOAXUCRFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11(2)10-13(12-6-4-5-7-14-12)15-8-9-18(3,16)17/h4-7,11,13,15H,8-10H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine?
3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine has a molecular weight of 270.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfonylethyl)-1-pyridin-2-ylbutan-1-amine is sourced from PubChem (CID 84587740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).