N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide

C16H18BrN2O+ — CID 8828520

IUPACN-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[n+]2cccc(C)c2C)c(Br)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-15(14(17)9-11)18-16(20)10-19-8-4-5-12(2)13(19)3/h4-9H,10H2,1-3H3/p+1
InChIKeyYPOCHMRHZNDMAZ-UHFFFAOYSA-O
MW334.24 g/mol
LogP3.30
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide

N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide (PubChem CID 8828520) has the molecular formula C16H18BrN2O+ and a molecular weight of 334.24 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
PubChem CID8828520
Molecular FormulaC16H18BrN2O+
Molecular Weight334.24 g/mol
Exact Mass333.06
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[n+]2cccc(C)c2C)c(Br)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-15(14(17)9-11)18-16(20)10-19-8-4-5-12(2)13(19)3/h4-9H,10H2,1-3H3/p+1
InChIKeyYPOCHMRHZNDMAZ-UHFFFAOYSA-O
XLogP3.30
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751353
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2,4-dibromophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8826976
N-(2-bromo-4-methylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8856319
2-(2-bromo-4-methylanilino)-N-(2-methylphenyl)acetamide
CID 42070082
N-(2-fluoro-4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717579
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287995
2-(4-bromo-2-methylanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 9106742
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N'-(2-bromo-4-methylphenyl)-N-(4-chloro-2-methylphenyl)propanediamide
CID 108955213
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
N-(2-bromo-4-methylphenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019380

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide (CID 8828520) is N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide is Cc1ccc(NC(=O)C[n+]2cccc(C)c2C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The InChIKey is YPOCHMRHZNDMAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BrN2O/c1-11-6-7-15(14(17)9-11)18-16(20)10-19-8-4-5-12(2)13(19)3/h4-9H,10H2,1-3H3/p+1.
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide has a molecular weight of 334.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8828520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).