1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine

C12H24N2O2S — CID 112681047

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCN1C2CCC1CC(C(N)CCS(C)(=O)=O)C2
InChIInChI=1S/C12H24N2O2S/c1-14-10-3-4-11(14)8-9(7-10)12(13)5-6-17(2,15)16/h9-12H,3-8,13H2,1-2H3
InChIKeyRGQBSLDOQSSJKS-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.62
Rot. Bonds4

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 112681047) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine
PubChem CID112681047
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCN1C2CCC1CC(C(N)CCS(C)(=O)=O)C2
InChIInChI=1S/C12H24N2O2S/c1-14-10-3-4-11(14)8-9(7-10)12(13)5-6-17(2,15)16/h9-12H,3-8,13H2,1-2H3
InChIKeyRGQBSLDOQSSJKS-UHFFFAOYSA-N
XLogP0.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine (CID 112681047) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine is CN1C2CCC1CC(C(N)CCS(C)(=O)=O)C2.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is RGQBSLDOQSSJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-14-10-3-4-11(14)8-9(7-10)12(13)5-6-17(2,15)16/h9-12H,3-8,13H2,1-2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 260.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 112681047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).