3-(2-bromoanilino)-3-cyano-N-propylpropanamide

C13H16BrN3O — CID 66429531

IUPAC3-(2-bromoanilino)-3-cyano-N-propylpropanamide
SMILESCCCNC(=O)CC(C#N)Nc1ccccc1Br
InChIInChI=1S/C13H16BrN3O/c1-2-7-16-13(18)8-10(9-15)17-12-6-4-3-5-11(12)14/h3-6,10,17H,2,7-8H2,1H3,(H,16,18)
InChIKeyZZMYEBPBCLDVDE-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.67
Rot. Bonds6

About 3-(2-bromoanilino)-3-cyano-N-propylpropanamide

3-(2-bromoanilino)-3-cyano-N-propylpropanamide (PubChem CID 66429531) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-(2-bromoanilino)-3-cyano-N-propylpropanamide.

Molecular Properties

Compound Name3-(2-bromoanilino)-3-cyano-N-propylpropanamide
PubChem CID66429531
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-(2-bromoanilino)-3-cyano-N-propylpropanamide
SMILESCCCNC(=O)CC(C#N)Nc1ccccc1Br
InChIInChI=1S/C13H16BrN3O/c1-2-7-16-13(18)8-10(9-15)17-12-6-4-3-5-11(12)14/h3-6,10,17H,2,7-8H2,1H3,(H,16,18)
InChIKeyZZMYEBPBCLDVDE-UHFFFAOYSA-N
XLogP2.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-3-cyano-N-propylpropanamide?
The IUPAC name of 3-(2-bromoanilino)-3-cyano-N-propylpropanamide (CID 66429531) is 3-(2-bromoanilino)-3-cyano-N-propylpropanamide.
What is the SMILES notation for 3-(2-bromoanilino)-3-cyano-N-propylpropanamide?
The canonical SMILES for 3-(2-bromoanilino)-3-cyano-N-propylpropanamide is CCCNC(=O)CC(C#N)Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromoanilino)-3-cyano-N-propylpropanamide?
The InChIKey is ZZMYEBPBCLDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-7-16-13(18)8-10(9-15)17-12-6-4-3-5-11(12)14/h3-6,10,17H,2,7-8H2,1H3,(H,16,18).
What are the key properties of 3-(2-bromoanilino)-3-cyano-N-propylpropanamide?
3-(2-bromoanilino)-3-cyano-N-propylpropanamide has a molecular weight of 310.19 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-3-cyano-N-propylpropanamide is sourced from PubChem (CID 66429531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).