3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H23ClN2S — CID 119927251

IUPAC3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1ccc(SCCN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H22N2S.ClH/c1-2-4-15(5-3-1)18-11-10-17-9-8-13-6-7-14(12-17)16-13;/h1-5,13-14,16H,6-12H2;1H
InChIKeyGQJAQDXZJLGMNO-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927251) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927251
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.c1ccc(SCCN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H22N2S.ClH/c1-2-4-15(5-3-1)18-11-10-17-9-8-13-6-7-14(12-17)16-13;/h1-5,13-14,16H,6-12H2;1H
InChIKeyGQJAQDXZJLGMNO-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
N,N-diethyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79037843
[1-(2-phenylsulfanylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119915525
N-methyl-1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]methanamine
CID 63267521
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553364
1,2-dimethyl-4-(2-phenylsulfanylethyl)piperazine
CID 79315398
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
3-methyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
CID 79223382
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
1-[1-(2-phenylsulfanylethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925370

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927251) is 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.c1ccc(SCCN2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is GQJAQDXZJLGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.ClH/c1-2-4-15(5-3-1)18-11-10-17-9-8-13-6-7-14(12-17)16-13;/h1-5,13-14,16H,6-12H2;1H.
What are the key properties of 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 298.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanylethyl)-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).