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

C9H19NO2S — CID 103817606

IUPAC3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-9(2)5-7-10-6-4-8-13(3,11)12/h5,10H,4,6-8H2,1-3H3
InChIKeyRFKVFFINIMLVMG-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.98
Rot. Bonds6

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

3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine (PubChem CID 103817606) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
PubChem CID103817606
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESCC(C)=CCNCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-9(2)5-7-10-6-4-8-13(3,11)12/h5,10H,4,6-8H2,1-3H3
InChIKeyRFKVFFINIMLVMG-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-methylbut-2-enyl]sulfonylpropan-1-amine
CID 58684118
3-(3-Methylbut-2-enylsulfonyl)propan-1-amine
CID 58684962
3-methylsulfonyl-N-prop-2-enylpropan-1-amine
CID 62140502
2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 62331338
N'-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 70459357
3-(2-Methylbut-2-enylsulfonyl)propan-1-amine
CID 72390949
3-(3-Methylbut-2-enylamino)propane-1-sulfonic acid
CID 88355199
4-(Methylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125451
(E)-N-(3-methylsulfonylpropyl)pent-2-en-1-amine
CID 144566521
3-[(3-Methyl-2,5-dihydropyrrol-1-yl)sulfonyl]propan-1-amine
CID 156527456
N-[(4-methylidene-1,1-dioxothiophen-3-yl)methyl]butan-1-amine
CID 13696584
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
CID 14284820

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine (CID 103817606) is 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine is CC(C)=CCNCCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The InChIKey is RFKVFFINIMLVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2)5-7-10-6-4-8-13(3,11)12/h5,10H,4,6-8H2,1-3H3.
What are the key properties of 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfonylpropyl)but-2-en-1-amine is sourced from PubChem (CID 103817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).