2-(2-bromo-5-chloro-4-methylanilino)butanenitrile

C11H12BrClN2 — CID 104723532

IUPAC2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
SMILESCCC(C#N)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C11H12BrClN2/c1-3-8(6-14)15-11-5-10(13)7(2)4-9(11)12/h4-5,8,15H,3H2,1-2H3
InChIKeyBULXTHBEKWRBOC-UHFFFAOYSA-N
MW287.59 g/mol
LogP4.12
Rot. Bonds3

About 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile

2-(2-bromo-5-chloro-4-methylanilino)butanenitrile (PubChem CID 104723532) has the molecular formula C11H12BrClN2 and a molecular weight of 287.59 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
PubChem CID104723532
Molecular FormulaC11H12BrClN2
Molecular Weight287.59 g/mol
Exact Mass285.99
IUPAC Name2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
SMILESCCC(C#N)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C11H12BrClN2/c1-3-8(6-14)15-11-5-10(13)7(2)4-9(11)12/h4-5,8,15H,3H2,1-2H3
InChIKeyBULXTHBEKWRBOC-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
2-bromo-5-chloro-4-methyl-N-(5-methylheptan-3-yl)aniline
CID 104722479
2-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
CID 104722764
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
2-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-4-methylaniline
CID 104722475
2-bromo-5-chloro-4-methyl-N-(1-phenylpentyl)aniline
CID 104722886
3-(2-bromo-5-chloro-4-methylanilino)-N'-hydroxybutanimidamide
CID 104724441
2-(2,5-dichloro-4-methylanilino)propanenitrile
CID 104726846

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile (CID 104723532) is 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile is CCC(C#N)Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile?
The InChIKey is BULXTHBEKWRBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2/c1-3-8(6-14)15-11-5-10(13)7(2)4-9(11)12/h4-5,8,15H,3H2,1-2H3.
What are the key properties of 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile?
2-(2-bromo-5-chloro-4-methylanilino)butanenitrile has a molecular weight of 287.59 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-methylanilino)butanenitrile is sourced from PubChem (CID 104723532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).