3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane

C16H24N2S — CID 120845706

IUPAC3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESc1ccc(CSCCN2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C16H24N2S/c1-2-5-14(6-3-1)13-19-10-9-18-11-15-7-4-8-16(12-18)17-15/h1-3,5-6,15-17H,4,7-13H2
InChIKeyDVQJIGAEJYNSTH-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.75
Rot. Bonds5

About 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane

3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 120845706) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane
PubChem CID120845706
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESc1ccc(CSCCN2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C16H24N2S/c1-2-5-14(6-3-1)13-19-10-9-18-11-15-7-4-8-16(12-18)17-15/h1-3,5-6,15-17H,4,7-13H2
InChIKeyDVQJIGAEJYNSTH-UHFFFAOYSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.75
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

1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
CID 120837473
(3R)-1-(2-benzylsulfanylethyl)piperidin-3-amine;hydrochloride
CID 120845971
1-(2-benzylsulfanylethyl)-N-methylpiperidin-3-amine
CID 120837970
(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol
CID 129429343
1-(2-benzylsulfanylethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 120839732
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
CID 122043489
(3aS,6aR)-2-(2-benzylsulfanylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045043
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
CID 122040507
[4-(2-benzylsulfanylethyl)morpholin-2-yl]methanamine
CID 120844457
3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927251
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
(3R,4R)-1-(2-benzylsulfanylethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 100737112

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane (CID 120845706) is 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane is c1ccc(CSCCN2CC3CCCC(C2)N3)cc1.
What is the InChIKey of 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is DVQJIGAEJYNSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-5-14(6-3-1)13-19-10-9-18-11-15-7-4-8-16(12-18)17-15/h1-3,5-6,15-17H,4,7-13H2.
What are the key properties of 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane?
3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 276.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethyl)-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 120845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).