3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine

C13H28N2S — CID 43207855

IUPAC3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine
SMILESCSCCCNCC(C(C)C)N1CCCC1
InChIInChI=1S/C13H28N2S/c1-12(2)13(15-8-4-5-9-15)11-14-7-6-10-16-3/h12-14H,4-11H2,1-3H3
InChIKeyUNRSSCZVXDJBNG-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.45
Rot. Bonds8

About 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine

3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 43207855) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID43207855
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine
SMILESCSCCCNCC(C(C)C)N1CCCC1
InChIInChI=1S/C13H28N2S/c1-12(2)13(15-8-4-5-9-15)11-14-7-6-10-16-3/h12-14H,4-11H2,1-3H3
InChIKeyUNRSSCZVXDJBNG-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(methylsulfanyl)pyrrolidin-3-amine dihydrochloride
CID 71756727
trans-3-Ethylamino-4-methylthio-pyrrolidine
CID 15069979
N-methyl-4-methylsulfanylpyrrolidin-3-amine
CID 18969111
3-((Methylthio)methyl)pyrrolidin-3-amine
CID 19382168
4-Methylsulfanylpyrrolidin-3-amine
CID 19694990
N-ethyl-4-methylsulfanylpyrrolidin-3-amine
CID 19969809
N-methyl-1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)methanamine
CID 20655873
N,N-dimethyl-1-(4-methylsulfanylpyrrolidin-2-yl)methanamine
CID 20655878
2-[[Methyl(2-methylpropyl)amino]methyl]pyrrolidine-3-thiol
CID 20829768
5-[[Methyl(2-methylpropyl)amino]methyl]pyrrolidine-3-thiol
CID 22986112
3-methylsulfanyl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 28654137
3-Pyrrolidinamine, 4-[(methylthio)methyl]-
CID 45078941

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine (CID 43207855) is 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine is CSCCCNCC(C(C)C)N1CCCC1.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is UNRSSCZVXDJBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-12(2)13(15-8-4-5-9-15)11-14-7-6-10-16-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine?
3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylpropyl)-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 43207855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).