[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H36N2S — CID 23137629

IUPAC[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCCCSC(C)C1CN2CCC1CC2CN
InChIInChI=1S/C18H36N2S/c1-3-4-5-6-7-8-11-21-15(2)18-14-20-10-9-16(18)12-17(20)13-19/h15-18H,3-14,19H2,1-2H3
InChIKeyGTFZQICTCKYNRG-UHFFFAOYSA-N
MW312.57 g/mol
LogP4.14
Rot. Bonds10

About [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 23137629) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID23137629
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCCCSC(C)C1CN2CCC1CC2CN
InChIInChI=1S/C18H36N2S/c1-3-4-5-6-7-8-11-21-15(2)18-14-20-10-9-16(18)12-17(20)13-19/h15-18H,3-14,19H2,1-2H3
InChIKeyGTFZQICTCKYNRG-UHFFFAOYSA-N
XLogP4.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.14
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 [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 23137629) is [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is CCCCCCCCSC(C)C1CN2CCC1CC2CN.
What is the InChIKey of [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is GTFZQICTCKYNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2S/c1-3-4-5-6-7-8-11-21-15(2)18-14-20-10-9-16(18)12-17(20)13-19/h15-18H,3-14,19H2,1-2H3.
What are the key properties of [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 312.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 23137629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).