N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C12H24N2S — CID 115756004

IUPACN-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCSCCN(C)C1CC2CCC(C1)N2
InChIInChI=1S/C12H24N2S/c1-3-15-7-6-14(2)12-8-10-4-5-11(9-12)13-10/h10-13H,3-9H2,1-2H3
InChIKeyUPCVDEQKIIOHRJ-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.95
Rot. Bonds5

About N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 115756004) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID115756004
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC NameN-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCSCCN(C)C1CC2CCC(C1)N2
InChIInChI=1S/C12H24N2S/c1-3-15-7-6-14(2)12-8-10-4-5-11(9-12)13-10/h10-13H,3-9H2,1-2H3
InChIKeyUPCVDEQKIIOHRJ-UHFFFAOYSA-N
XLogP1.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 115756004) is N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CCSCCN(C)C1CC2CCC(C1)N2.
What is the InChIKey of N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is UPCVDEQKIIOHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-15-7-6-14(2)12-8-10-4-5-11(9-12)13-10/h10-13H,3-9H2,1-2H3.
What are the key properties of N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 228.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 115756004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).