N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

C12H12BrClN2S — CID 112582004

IUPACN-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(NCc1cccc(Br)n1)c1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2S/c1-8(10-5-6-12(14)17-10)15-7-9-3-2-4-11(13)16-9/h2-6,8,15H,7H2,1H3
InChIKeyPWFZARXYDDMFCD-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.41
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 112582004) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
PubChem CID112582004
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(NCc1cccc(Br)n1)c1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2S/c1-8(10-5-6-12(14)17-10)15-7-9-3-2-4-11(13)16-9/h2-6,8,15H,7H2,1H3
InChIKeyPWFZARXYDDMFCD-UHFFFAOYSA-N
XLogP4.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.41
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

1-(5-chlorothiophen-2-yl)-N-(quinolin-2-ylmethyl)ethanamine
CID 61469363
(1R)-N-[(6-bromo-2-pyridinyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 103936797
1-(5-chlorothiophen-2-yl)-N-[(2,3-dichlorophenyl)methyl]ethanamine
CID 43432651
N-[(6-bromoimidazo[1,2-a]pyrazin-3-yl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 79165899
1-(5-chlorothiophen-2-yl)-N-[(1-phenylpyrazol-3-yl)methyl]ethanamine
CID 62886376
N-[(6-bromo-2-pyridinyl)methyl]-4-methylpentan-2-amine
CID 112581921
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800287
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (CID 112582004) is N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is CC(NCc1cccc(Br)n1)c1ccc(Cl)s1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is PWFZARXYDDMFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-8(10-5-6-12(14)17-10)15-7-9-3-2-4-11(13)16-9/h2-6,8,15H,7H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 331.67 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 112582004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).