N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide

C13H17BrN2O — CID 79285163

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2O/c1-4-5-15-8-12(17)16-13-9(2)6-11(14)7-10(13)3/h4,6-7,15H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyZZQODKTVHRAQQC-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.78
Rot. Bonds5

About N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide (PubChem CID 79285163) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide
PubChem CID79285163
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2O/c1-4-5-15-8-12(17)16-13-9(2)6-11(14)7-10(13)3/h4,6-7,15H,1,5,8H2,2-3H3,(H,16,17)
InChIKeyZZQODKTVHRAQQC-UHFFFAOYSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 3078512
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685
N-(4-bromo-2,6-dimethylphenyl)-2-cyclobutylacetamide
CID 103714250
2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333269
2-(ethylamino)-N-(4-hydroxy-2,6-dimethylphenyl)acetamide
CID 67573843
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349
N-(4-acetamido-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285856
N-(4-methoxy-3-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 79280189
N-(4-bromo-2,6-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123313382

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide (CID 79285163) is N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide?
The InChIKey is ZZQODKTVHRAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-4-5-15-8-12(17)16-13-9(2)6-11(14)7-10(13)3/h4,6-7,15H,1,5,8H2,2-3H3,(H,16,17).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide?
N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide has a molecular weight of 297.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 79285163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).