2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride

C12H14BrClN2S — CID 115593241

IUPAC2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
SMILESBrc1ccc(CCNCc2ccncc2)s1.Cl
InChIInChI=1S/C12H13BrN2S.ClH/c13-12-2-1-11(16-12)5-8-15-9-10-3-6-14-7-4-10;/h1-4,6-7,15H,5,8-9H2;1H
InChIKeyABWUOWJBYSDACL-UHFFFAOYSA-N
MW333.68 g/mol
LogP3.66
Rot. Bonds5

About 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride

2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride (PubChem CID 115593241) has the molecular formula C12H14BrClN2S and a molecular weight of 333.68 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
PubChem CID115593241
Molecular FormulaC12H14BrClN2S
Molecular Weight333.68 g/mol
Exact Mass331.97
IUPAC Name2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
SMILESBrc1ccc(CCNCc2ccncc2)s1.Cl
InChIInChI=1S/C12H13BrN2S.ClH/c13-12-2-1-11(16-12)5-8-15-9-10-3-6-14-7-4-10;/h1-4,6-7,15H,5,8-9H2;1H
InChIKeyABWUOWJBYSDACL-UHFFFAOYSA-N
XLogP3.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
CID 114140449
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 115213054
N'-[2-(5-bromothiophen-2-yl)ethyl]propane-1,3-diamine
CID 106042832
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
CID 115212276
2-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
N-[2-(5-bromothiophen-2-yl)ethyl]but-3-en-1-amine
CID 106046795
2-(5-bromothiophen-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106047165
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106047111

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride (CID 115593241) is 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride is Brc1ccc(CCNCc2ccncc2)s1.Cl.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
The InChIKey is ABWUOWJBYSDACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S.ClH/c13-12-2-1-11(16-12)5-8-15-9-10-3-6-14-7-4-10;/h1-4,6-7,15H,5,8-9H2;1H.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride?
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride has a molecular weight of 333.68 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride is sourced from PubChem (CID 115593241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).