N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine

C13H26N2S — CID 61230537

IUPACN-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(CCCSC)C1CC2CCC(C1)N2
InChIInChI=1S/C13H26N2S/c1-3-15(7-4-8-16-2)13-9-11-5-6-12(10-13)14-11/h11-14H,3-10H2,1-2H3
InChIKeyISVVDYDBXZQCFZ-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.34
Rot. Bonds6

About N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine

N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61230537) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61230537
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCN(CCCSC)C1CC2CCC(C1)N2
InChIInChI=1S/C13H26N2S/c1-3-15(7-4-8-16-2)13-9-11-5-6-12(10-13)14-11/h11-14H,3-10H2,1-2H3
InChIKeyISVVDYDBXZQCFZ-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 61230537) is N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine is CCN(CCCSC)C1CC2CCC(C1)N2.
What is the InChIKey of N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is ISVVDYDBXZQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-3-15(7-4-8-16-2)13-9-11-5-6-12(10-13)14-11/h11-14H,3-10H2,1-2H3.
What are the key properties of N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine?
N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 242.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61230537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).