2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide

C14H18BrN3O — CID 107797820

IUPAC2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H18BrN3O/c1-3-4-10(2)18-14(19)9-17-13-7-12(15)6-5-11(13)8-16/h5-7,10,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyZJTCPBDKYDZXNV-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.04
Rot. Bonds6

About 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide

2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide (PubChem CID 107797820) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
PubChem CID107797820
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C14H18BrN3O/c1-3-4-10(2)18-14(19)9-17-13-7-12(15)6-5-11(13)8-16/h5-7,10,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyZJTCPBDKYDZXNV-UHFFFAOYSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
2-(5-bromo-2-cyanoanilino)-N-carbamoylacetamide
CID 107798022
2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107797925
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
CID 106115782
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide (CID 107797820) is 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide?
The InChIKey is ZJTCPBDKYDZXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-4-10(2)18-14(19)9-17-13-7-12(15)6-5-11(13)8-16/h5-7,10,17H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide?
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide has a molecular weight of 324.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylacetamide is sourced from PubChem (CID 107797820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).