2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine

C12H11Cl3N2S — CID 114082835

IUPAC2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine
SMILESCc1cnc(Cl)c(NC(C)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C12H11Cl3N2S/c1-6-3-9(11(14)16-5-6)17-7(2)8-4-10(13)18-12(8)15/h3-5,7,17H,1-2H3
InChIKeyKNKXROMCKUDKBQ-UHFFFAOYSA-N
MW321.66 g/mol
LogP5.58
Rot. Bonds3

About 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine

2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine (PubChem CID 114082835) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine
PubChem CID114082835
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC Name2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine
SMILESCc1cnc(Cl)c(NC(C)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C12H11Cl3N2S/c1-6-3-9(11(14)16-5-6)17-7(2)8-4-10(13)18-12(8)15/h3-5,7,17H,1-2H3
InChIKeyKNKXROMCKUDKBQ-UHFFFAOYSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4-methylpyridin-3-amine
CID 114082718
2-bromo-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]pyridin-3-amine
CID 114082836
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-fluoro-3-methylaniline
CID 114254499
2,5-dichloro-N-(2-chloro-5-methyl-3-pyridinyl)thiophene-3-carboxamide
CID 102979594
2-bromo-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]aniline
CID 114082620
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103932506
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
1-(2,5-dichlorothiophen-3-yl)-N-(2-methylsulfinylethyl)ethanamine
CID 115720708
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 107963061
1-(2,5-dichlorothiophen-3-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 113261082
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine?
The IUPAC name of 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine (CID 114082835) is 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine.
What is the SMILES notation for 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine?
The canonical SMILES for 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine is Cc1cnc(Cl)c(NC(C)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine?
The InChIKey is KNKXROMCKUDKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-6-3-9(11(14)16-5-6)17-7(2)8-4-10(13)18-12(8)15/h3-5,7,17H,1-2H3.
What are the key properties of 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine?
2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine has a molecular weight of 321.66 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-5-methylpyridin-3-amine is sourced from PubChem (CID 114082835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).