2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide

C13H16BrN3O — CID 82798023

IUPAC2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17(8-13(16)18)12-4-3-10(6-15)5-11(12)14/h3-5,9H,7-8H2,1-2H3,(H2,16,18)
InChIKeyHFDGFFJQYQRRMC-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide

2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide (PubChem CID 82798023) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
PubChem CID82798023
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
SMILESCC(C)CN(CC(N)=O)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)7-17(8-13(16)18)12-4-3-10(6-15)5-11(12)14/h3-5,9H,7-8H2,1-2H3,(H2,16,18)
InChIKeyHFDGFFJQYQRRMC-UHFFFAOYSA-N
XLogP2.27
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-(2-chloro-4-cyano-N-ethylanilino)acetamide
CID 103102412
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
2-[(3-amino-5-cyano-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 103468035
2-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 54942559
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide?
The IUPAC name of 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide (CID 82798023) is 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide.
What is the SMILES notation for 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide?
The canonical SMILES for 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide is CC(C)CN(CC(N)=O)c1ccc(C#N)cc1Br.
What is the InChIKey of 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide?
The InChIKey is HFDGFFJQYQRRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)7-17(8-13(16)18)12-4-3-10(6-15)5-11(12)14/h3-5,9H,7-8H2,1-2H3,(H2,16,18).
What are the key properties of 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide?
2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide has a molecular weight of 310.20 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide is sourced from PubChem (CID 82798023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).