1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine

C11H26N2O2S — CID 79850617

IUPAC1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine
SMILESCCCNC(CC)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C11H26N2O2S/c1-5-7-12-11(6-2)10-13(3)8-9-16(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyCMYJPQOQIMCURW-UHFFFAOYSA-N
MW250.41 g/mol
LogP0.74
Rot. Bonds9

About 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine

1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine (PubChem CID 79850617) has the molecular formula C11H26N2O2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine
PubChem CID79850617
Molecular FormulaC11H26N2O2S
Molecular Weight250.41 g/mol
Exact Mass250.17
IUPAC Name1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine
SMILESCCCNC(CC)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C11H26N2O2S/c1-5-7-12-11(6-2)10-13(3)8-9-16(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyCMYJPQOQIMCURW-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine (CID 79850617) is 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine is CCCNC(CC)CN(C)CCS(C)(=O)=O.
What is the InChIKey of 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine?
The InChIKey is CMYJPQOQIMCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O2S/c1-5-7-12-11(6-2)10-13(3)8-9-16(4,14)15/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine?
1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 79850617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).