2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine

C12H12BrClN2S — CID 114140449

IUPAC2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESClc1cnccc1CNCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrClN2S/c13-12-2-1-10(17-12)4-6-15-7-9-3-5-16-8-11(9)14/h1-3,5,8,15H,4,6-7H2
InChIKeyIVPPVZWAAVGEEM-UHFFFAOYSA-N
MW331.67 g/mol
LogP3.89
Rot. Bonds5

About 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine

2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine (PubChem CID 114140449) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
PubChem CID114140449
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
SMILESClc1cnccc1CNCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrClN2S/c13-12-2-1-10(17-12)4-6-15-7-9-3-5-16-8-11(9)14/h1-3,5,8,15H,4,6-7H2
InChIKeyIVPPVZWAAVGEEM-UHFFFAOYSA-N
XLogP3.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 53.89
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-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide
CID 106046852
N-[(3-chloro-4-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400953
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
5-chloro-N-[(3-chloro-4-pyridinyl)methyl]pentan-1-amine
CID 107319957
2-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 106047182
[4-[[(3-chloro-4-pyridinyl)methylamino]methyl]phenyl]methanol
CID 107230962
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
2-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine (CID 114140449) is 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine is Clc1cnccc1CNCCc1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
The InChIKey is IVPPVZWAAVGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c13-12-2-1-10(17-12)4-6-15-7-9-3-5-16-8-11(9)14/h1-3,5,8,15H,4,6-7H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine has a molecular weight of 331.67 g/mol, XLogP of 3.89, 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-[(3-chloro-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 114140449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).