N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide

C16H18BrN3O — CID 107790774

IUPACN-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide
SMILESCCCC(C#N)(CCC)C(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-3-7-16(11-19,8-4-2)15(21)20-14-6-5-12(10-18)9-13(14)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyLMHBXSWAPPYLKB-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.37
Rot. Bonds6

About N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide

N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide (PubChem CID 107790774) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide
PubChem CID107790774
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide
SMILESCCCC(C#N)(CCC)C(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-3-7-16(11-19,8-4-2)15(21)20-14-6-5-12(10-18)9-13(14)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyLMHBXSWAPPYLKB-UHFFFAOYSA-N
XLogP4.37
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-chlorophenyl)-2-cyano-2-propylpentanamide
CID 62907903
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
N-(2-bromo-4-cyanophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 15402157
3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
CID 103865892
3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
N-(2-bromo-4-cyanophenyl)-2-ethylbenzamide
CID 103817725
2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
CID 62312629
3-bromo-4-(propylamino)benzonitrile
CID 43722910
2-cyano-N-(2,5-dichloro-4-methylphenyl)-2-propylpentanamide
CID 104727193
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
2-cyano-N-(2-methyl-3-pyridinyl)-2-propylpentanamide
CID 79043206

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide (CID 107790774) is N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide is CCCC(C#N)(CCC)C(=O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide?
The InChIKey is LMHBXSWAPPYLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-3-7-16(11-19,8-4-2)15(21)20-14-6-5-12(10-18)9-13(14)17/h5-6,9H,3-4,7-8H2,1-2H3,(H,20,21).
What are the key properties of N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide?
N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide has a molecular weight of 348.24 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-2-cyano-2-propylpentanamide is sourced from PubChem (CID 107790774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).