2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride

C12H19Cl3N2S — CID 120846304

IUPAC2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCl.NCCC1CCCN(Cc2csc(Cl)c2Cl)C1
InChIInChI=1S/C12H18Cl2N2S.ClH/c13-11-10(8-17-12(11)14)7-16-5-1-2-9(6-16)3-4-15;/h8-9H,1-7,15H2;1H
InChIKeyLKQXPMZSTSCGGL-UHFFFAOYSA-N
MW329.72 g/mol
LogP4.04
Rot. Bonds4

About 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride

2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120846304) has the molecular formula C12H19Cl3N2S and a molecular weight of 329.72 g/mol. Its IUPAC name is 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
PubChem CID120846304
Molecular FormulaC12H19Cl3N2S
Molecular Weight329.72 g/mol
Exact Mass328.03
IUPAC Name2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCl.NCCC1CCCN(Cc2csc(Cl)c2Cl)C1
InChIInChI=1S/C12H18Cl2N2S.ClH/c13-11-10(8-17-12(11)14)7-16-5-1-2-9(6-16)3-4-15;/h8-9H,1-7,15H2;1H
InChIKeyLKQXPMZSTSCGGL-UHFFFAOYSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836829
1-[(4,5-dichlorothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120837575
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120846233
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
2-[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728466
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 120846234
2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 79426860
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
2-[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 112652826
1-[1-[(4,5-dichlorothiophen-3-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838588
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728637

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride (CID 120846304) is 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride is Cl.NCCC1CCCN(Cc2csc(Cl)c2Cl)C1.
What is the InChIKey of 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is LKQXPMZSTSCGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2S.ClH/c13-11-10(8-17-12(11)14)7-16-5-1-2-9(6-16)3-4-15;/h8-9H,1-7,15H2;1H.
What are the key properties of 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 329.72 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120846304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).