3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine

C9H19NO2S — CID 103522622

IUPAC3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
SMILESCC(C)=CCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-8(2)5-6-10-9(3)7-13(4,11)12/h5,9-10H,6-7H2,1-4H3
InChIKeyGPNXGQSWRWTYJU-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.98
Rot. Bonds5

About 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine

3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine (PubChem CID 103522622) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
PubChem CID103522622
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
SMILESCC(C)=CCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-8(2)5-6-10-9(3)7-13(4,11)12/h5,9-10H,6-7H2,1-4H3
InChIKeyGPNXGQSWRWTYJU-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine (CID 103522622) is 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine is CC(C)=CCNC(C)CS(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
The InChIKey is GPNXGQSWRWTYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)5-6-10-9(3)7-13(4,11)12/h5,9-10H,6-7H2,1-4H3.
What are the key properties of 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine?
3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 103522622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).