1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one

C16H15BrN2O — CID 23850790

IUPAC1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)NCc1cccnc1
InChIInChI=1S/C16H15BrN2O/c1-12(19-11-13-3-2-8-18-10-13)9-16(20)14-4-6-15(17)7-5-14/h2-10,19H,11H2,1H3
InChIKeyJEURHHZKHBWNPU-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.72
Rot. Bonds5

About 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one

1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one (PubChem CID 23850790) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one
PubChem CID23850790
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)NCc1cccnc1
InChIInChI=1S/C16H15BrN2O/c1-12(19-11-13-3-2-8-18-10-13)9-16(20)14-4-6-15(17)7-5-14/h2-10,19H,11H2,1H3
InChIKeyJEURHHZKHBWNPU-UHFFFAOYSA-N
XLogP3.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
6-bromo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463466
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
2-(5-bromo-3-pyridinyl)-N-(pyridin-3-ylmethyl)acetamide
CID 142612479
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
1-[2-(4-bromophenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 112971288
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one (CID 23850790) is 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one is CC(=CC(=O)c1ccc(Br)cc1)NCc1cccnc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one?
The InChIKey is JEURHHZKHBWNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-12(19-11-13-3-2-8-18-10-13)9-16(20)14-4-6-15(17)7-5-14/h2-10,19H,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one?
1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(pyridin-3-ylmethylamino)but-2-en-1-one is sourced from PubChem (CID 23850790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).