2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

C13H15BrN2O — CID 63679867

IUPAC2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CBr)c1
InChIInChI=1S/C13H15BrN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
InChIKeyDEFCVABRLSMVTR-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.95
Rot. Bonds4

About 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 63679867) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID63679867
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CBr)c1
InChIInChI=1S/C13H15BrN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
InChIKeyDEFCVABRLSMVTR-UHFFFAOYSA-N
XLogP2.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
CID 60955400
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
1-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24580172
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (CID 63679867) is 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is DEFCVABRLSMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 295.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 63679867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).