3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C12H18BrClN2S — CID 119927432

IUPAC3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESBrc1cc(CN2CCC3CCC(C2)N3)cs1.Cl
InChIInChI=1S/C12H17BrN2S.ClH/c13-12-5-9(8-16-12)6-15-4-3-10-1-2-11(7-15)14-10;/h5,8,10-11,14H,1-4,6-7H2;1H
InChIKeyPGHUGLWIYKGRSI-UHFFFAOYSA-N
MW337.71 g/mol
LogP3.26
Rot. Bonds2

About 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119927432) has the molecular formula C12H18BrClN2S and a molecular weight of 337.71 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119927432
Molecular FormulaC12H18BrClN2S
Molecular Weight337.71 g/mol
Exact Mass336.01
IUPAC Name3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESBrc1cc(CN2CCC3CCC(C2)N3)cs1.Cl
InChIInChI=1S/C12H17BrN2S.ClH/c13-12-5-9(8-16-12)6-15-4-3-10-1-2-11(7-15)14-10;/h5,8,10-11,14H,1-4,6-7H2;1H
InChIKeyPGHUGLWIYKGRSI-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
(3R)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-amine
CID 102977244
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627
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
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119927432) is 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Brc1cc(CN2CCC3CCC(C2)N3)cs1.Cl.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is PGHUGLWIYKGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S.ClH/c13-12-5-9(8-16-12)6-15-4-3-10-1-2-11(7-15)14-10;/h5,8,10-11,14H,1-4,6-7H2;1H.
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 337.71 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119927432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).