1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine

C11H26N2O2S — CID 64630157

IUPAC1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine
SMILESCC(CS(C)(=O)=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C11H26N2O2S/c1-9(2)11(7-13(4)5)12-10(3)8-16(6,14)15/h9-12H,7-8H2,1-6H3
InChIKeyLZPYHNPTHMOJLW-UHFFFAOYSA-N
MW250.41 g/mol
LogP0.60
Rot. Bonds7

About 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine (PubChem CID 64630157) has the molecular formula C11H26N2O2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine
PubChem CID64630157
Molecular FormulaC11H26N2O2S
Molecular Weight250.41 g/mol
Exact Mass250.17
IUPAC Name1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine
SMILESCC(CS(C)(=O)=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C11H26N2O2S/c1-9(2)11(7-13(4)5)12-10(3)8-16(6,14)15/h9-12H,7-8H2,1-6H3
InChIKeyLZPYHNPTHMOJLW-UHFFFAOYSA-N
XLogP0.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine (CID 64630157) is 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine is CC(CS(C)(=O)=O)NC(CN(C)C)C(C)C.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine?
The InChIKey is LZPYHNPTHMOJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O2S/c1-9(2)11(7-13(4)5)12-10(3)8-16(6,14)15/h9-12H,7-8H2,1-6H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(1-methylsulfonylpropan-2-yl)butane-1,2-diamine is sourced from PubChem (CID 64630157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).