3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine

C10H21NO2S — CID 103527950

IUPAC3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-9(2)6-7-11-8-10(3,4)14(5,12)13/h6,11H,7-8H2,1-5H3
InChIKeyKIVRJLHDBRGXHB-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.37
Rot. Bonds5

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

3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine (PubChem CID 103527950) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine
PubChem CID103527950
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-9(2)6-7-11-8-10(3,4)14(5,12)13/h6,11H,7-8H2,1-5H3
InChIKeyKIVRJLHDBRGXHB-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine (CID 103527950) is 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine is CC(C)=CCNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine?
The InChIKey is KIVRJLHDBRGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(2)6-7-11-8-10(3,4)14(5,12)13/h6,11H,7-8H2,1-5H3.
What are the key properties of 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine?
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-2-methylsulfonylpropyl)but-2-en-1-amine is sourced from PubChem (CID 103527950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).