3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C12H18Cl2N2S — CID 120841988

IUPAC3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Clc1sccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C12H17ClN2S.ClH/c13-12-9(4-6-16-12)7-15-5-3-10-1-2-11(8-15)14-10;/h4,6,10-11,14H,1-3,5,7-8H2;1H
InChIKeyUERXOFCSFWYYDI-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.15
Rot. Bonds2

About 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120841988) has the molecular formula C12H18Cl2N2S and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120841988
Molecular FormulaC12H18Cl2N2S
Molecular Weight293.26 g/mol
Exact Mass292.06
IUPAC Name3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.Clc1sccc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C12H17ClN2S.ClH/c13-12-9(4-6-16-12)7-15-5-3-10-1-2-11(8-15)14-10;/h4,6,10-11,14H,1-3,5,7-8H2;1H
InChIKeyUERXOFCSFWYYDI-UHFFFAOYSA-N
XLogP3.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927319
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
3-[(2-bromo-5-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927578
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
3-[(5-chloro-2-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927486
(3R)-1-[(2-chlorothiophen-3-yl)methyl]piperidin-3-amine;hydrochloride
CID 120845906
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-(naphthalen-1-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495523
1-[(2-chlorothiophen-3-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120837875

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120841988) is 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.Clc1sccc1CN1CCC2CCC(C1)N2.
What is the InChIKey of 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is UERXOFCSFWYYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S.ClH/c13-12-9(4-6-16-12)7-15-5-3-10-1-2-11(8-15)14-10;/h4,6,10-11,14H,1-3,5,7-8H2;1H.
What are the key properties of 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 293.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120841988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).