[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H36N2S — CID 68536736

IUPAC[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCC(C)SCC[C@H]1CN2CC[C@H]1C[C@H]2CN
InChIInChI=1S/C18H36N2S/c1-3-4-5-6-7-15(2)21-11-9-17-14-20-10-8-16(17)12-18(20)13-19/h15-18H,3-14,19H2,1-2H3/t15?,16-,17-,18-/m0/s1
InChIKeyUOKPFSHHRWGJMR-VHSIONDKSA-N
MW312.57 g/mol
LogP4.14
Rot. Bonds10

About [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 68536736) has the molecular formula C18H36N2S and a molecular weight of 312.57 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID68536736
Molecular FormulaC18H36N2S
Molecular Weight312.57 g/mol
Exact Mass312.26
IUPAC Name[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCCCCCCC(C)SCC[C@H]1CN2CC[C@H]1C[C@H]2CN
InChIInChI=1S/C18H36N2S/c1-3-4-5-6-7-15(2)21-11-9-17-14-20-10-8-16(17)12-18(20)13-19/h15-18H,3-14,19H2,1-2H3/t15?,16-,17-,18-/m0/s1
InChIKeyUOKPFSHHRWGJMR-VHSIONDKSA-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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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)nonan-1-amine
CID 43620229
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CID 63465247
2-(octan-2-yldisulfanyl)octane
CID 5120252
(1-tridecan-6-ylazetidin-3-yl)methanamine
CID 134177714
1-pentadecan-8-ylpiperidin-4-amine
CID 134177605
2-(2-ethylpiperidin-1-yl)nonan-1-amine
CID 43266376
2-(4-cyclopentylpiperazin-1-yl)octan-1-amine
CID 62369576
11-(octyldisulfanyl)dodecan-1-amine
CID 89196568
1-ethyl-2-pentan-2-yl-3-pentylcyclobutane
CID 123411322
(1-nonylpyrrolidin-2-yl)methanamine
CID 19780174
(2,3-dihexyl-6-nonylcyclohexyl)methanamine
CID 161402447
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)nonan-1-amine
CID 43628091

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 68536736) is [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is CCCCCCC(C)SCC[C@H]1CN2CC[C@H]1C[C@H]2CN.
What is the InChIKey of [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is UOKPFSHHRWGJMR-VHSIONDKSA-N. The full InChI is InChI=1S/C18H36N2S/c1-3-4-5-6-7-15(2)21-11-9-17-14-20-10-8-16(17)12-18(20)13-19/h15-18H,3-14,19H2,1-2H3/t15?,16-,17-,18-/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-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 [(2S,4S,5R)-5-(2-octan-2-ylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 68536736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).