2-(4-bromoanilino)-3,3-dimethylbutanenitrile

C12H15BrN2 — CID 61326619

IUPAC2-(4-bromoanilino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2/c1-12(2,3)11(8-14)15-10-6-4-9(13)5-7-10/h4-7,11,15H,1-3H3
InChIKeyIMWNLGPTJYAYNX-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.80
Rot. Bonds2

About 2-(4-bromoanilino)-3,3-dimethylbutanenitrile

2-(4-bromoanilino)-3,3-dimethylbutanenitrile (PubChem CID 61326619) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-(4-bromoanilino)-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-3,3-dimethylbutanenitrile
PubChem CID61326619
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name2-(4-bromoanilino)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2/c1-12(2,3)11(8-14)15-10-6-4-9(13)5-7-10/h4-7,11,15H,1-3H3
InChIKeyIMWNLGPTJYAYNX-UHFFFAOYSA-N
XLogP3.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)acetonitrile
CID 104575489
3-(4-bromoanilino)pentanenitrile
CID 43368613
2-(4-bromoanilino)-4-methylsulfanylbutanenitrile
CID 60988272
(2R)-2-(4-bromoanilino)-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 39747498
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366960
2-(4-bromoanilino)-5-methylsulfanylpentanenitrile
CID 103089133
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-[(4-bromoanilino)-cyanomethyl]benzonitrile
CID 107936305
2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
CID 54886416
N-(4,4-dimethyl-1-trimethylsilylpent-1-yn-3-yl)aniline
CID 86258799
(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
CID 10990618

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(4-bromoanilino)-3,3-dimethylbutanenitrile (CID 61326619) is 2-(4-bromoanilino)-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-3,3-dimethylbutanenitrile?
The InChIKey is IMWNLGPTJYAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-12(2,3)11(8-14)15-10-6-4-9(13)5-7-10/h4-7,11,15H,1-3H3.
What are the key properties of 2-(4-bromoanilino)-3,3-dimethylbutanenitrile?
2-(4-bromoanilino)-3,3-dimethylbutanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-3,3-dimethylbutanenitrile is sourced from PubChem (CID 61326619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).