4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide

C24H20Br2N4O — CID 159282859

IUPAC4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C13H11BrN2O.C11H9BrN2/c1-9(17)16-13-4-2-10(3-5-13)11-6-12(14)8-15-7-11;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8/h2-8H,1H3,(H,16,17);1-7H,13H2
InChIKeyKZDJEVQZPFKUDC-UHFFFAOYSA-N
MW540.26 g/mol
LogP6.56
Rot. Bonds3

About 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide

4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide (PubChem CID 159282859) has the molecular formula C24H20Br2N4O and a molecular weight of 540.26 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide
PubChem CID159282859
Molecular FormulaC24H20Br2N4O
Molecular Weight540.26 g/mol
Exact Mass538.00
IUPAC Name4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C13H11BrN2O.C11H9BrN2/c1-9(17)16-13-4-2-10(3-5-13)11-6-12(14)8-15-7-11;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8/h2-8H,1H3,(H,16,17);1-7H,13H2
InChIKeyKZDJEVQZPFKUDC-UHFFFAOYSA-N
XLogP6.56
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide
CID 57519544
N-[4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-phenyl]-3-piperidin-1-yl-propionamide
CID 44323920
5-(piperidin-1-yl)-N-(4-(pyridin-3-yl)phenyl)pentanamide
CID 45484395
N-(4-((2-(pyridin-3-yl)-5,6-dihydropyridin-3(4H)-ylidene)methyl)phenyl)acetamide
CID 46702691
N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
CID 44586419
6-Piperidin-1-ylhexanoic acid(4-pyridin-3-yl-phenyl)-amide
CID 46830770
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(3-pyridin-4-ylphenyl)propanamide
CID 42638433
5-[Methyl-(2-pyridin-2-ylethyl)amino]pentanoic acid(4-pyridin-3-yl-phenyl)amide
CID 45484319
5-(4-Methylpiperazin-1-yl)pentanoic acid(4-pyridin-3-ylphenyl)amide
CID 45484338
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(3-pyridin-3-ylphenyl)propanamide
CID 72545565
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(3-pyridin-2-ylphenyl)propanamide
CID 67307922
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(5-bromo-3-pyridinyl)prop-2-enamide
CID 13957049

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide?
The IUPAC name of 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide (CID 159282859) is 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide is CC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide?
The InChIKey is KZDJEVQZPFKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O.C11H9BrN2/c1-9(17)16-13-4-2-10(3-5-13)11-6-12(14)8-15-7-11;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8/h2-8H,1H3,(H,16,17);1-7H,13H2.
What are the key properties of 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide?
4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide has a molecular weight of 540.26 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)aniline;N-[4-(5-bromo-3-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 159282859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).