2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide

C12H14BrN3O — CID 63334311

IUPAC2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(NCC(=O)NCCC#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-9-3-4-10(7-11(9)13)16-8-12(17)15-6-2-5-14/h3-4,7,16H,2,6,8H2,1H3,(H,15,17)
InChIKeyDOLHITPBQKZCLU-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.20
Rot. Bonds5

About 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide

2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide (PubChem CID 63334311) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
PubChem CID63334311
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(NCC(=O)NCCC#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-9-3-4-10(7-11(9)13)16-8-12(17)15-6-2-5-14/h3-4,7,16H,2,6,8H2,1H3,(H,15,17)
InChIKeyDOLHITPBQKZCLU-UHFFFAOYSA-N
XLogP2.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
2-(3-bromo-4-methylanilino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000327
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
2-(3-bromo-4-methylanilino)-N-cyclopentylacetamide
CID 63333682
2-(4-bromo-3-methylanilino)-N-(3-methylbutyl)acetamide
CID 60671753
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-[(4-bromonaphthalen-1-yl)amino]-N-(2-cyanoethyl)acetamide
CID 115897513
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
CID 107336169
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide (CID 63334311) is 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide is Cc1ccc(NCC(=O)NCCC#N)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The InChIKey is DOLHITPBQKZCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-9-3-4-10(7-11(9)13)16-8-12(17)15-6-2-5-14/h3-4,7,16H,2,6,8H2,1H3,(H,15,17).
What are the key properties of 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide?
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide has a molecular weight of 296.17 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 63334311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).