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

C8H17NO2S — CID 62331349

IUPAC2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(C)CNCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-8(2)7-9-5-4-6-12(3,10)11/h9H,1,4-7H2,2-3H3
InChIKeyGCSLDVJSTRCRNV-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.59
Rot. Bonds6

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

2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 62331349) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID62331349
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESC=C(C)CNCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-8(2)7-9-5-4-6-12(3,10)11/h9H,1,4-7H2,2-3H3
InChIKeyGCSLDVJSTRCRNV-UHFFFAOYSA-N
XLogP0.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.59
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 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (CID 62331349) is 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is C=C(C)CNCCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is GCSLDVJSTRCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2)7-9-5-4-6-12(3,10)11/h9H,1,4-7H2,2-3H3.
What are the key properties of 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 62331349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).