3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine

C12H28N2O2S — CID 79858101

IUPAC3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine
SMILESCCNC(C)C(C)(C)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-7-13-11(2)12(3,4)10-14(5)8-9-17(6,15)16/h11,13H,7-10H2,1-6H3
InChIKeyDWSBPCGIUQWCHL-UHFFFAOYSA-N
MW264.43 g/mol
LogP0.99
Rot. Bonds8

About 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine

3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine (PubChem CID 79858101) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine
PubChem CID79858101
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC Name3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine
SMILESCCNC(C)C(C)(C)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-7-13-11(2)12(3,4)10-14(5)8-9-17(6,15)16/h11,13H,7-10H2,1-6H3
InChIKeyDWSBPCGIUQWCHL-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine (CID 79858101) is 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine is CCNC(C)C(C)(C)CN(C)CCS(C)(=O)=O.
What is the InChIKey of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine?
The InChIKey is DWSBPCGIUQWCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-7-13-11(2)12(3,4)10-14(5)8-9-17(6,15)16/h11,13H,7-10H2,1-6H3.
What are the key properties of 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine?
3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine has a molecular weight of 264.43 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N,2,2-trimethyl-1-N-(2-methylsulfonylethyl)butane-1,3-diamine is sourced from PubChem (CID 79858101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).