4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile

C14H19BrN2 — CID 81292133

IUPAC4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
SMILESCCc1cc(Br)ccc1NCCC(C)(C)C#N
InChIInChI=1S/C14H19BrN2/c1-4-11-9-12(15)5-6-13(11)17-8-7-14(2,3)10-16/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyPQOSIHSWEPATGF-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.36
Rot. Bonds5

About 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile

4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile (PubChem CID 81292133) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
PubChem CID81292133
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
SMILESCCc1cc(Br)ccc1NCCC(C)(C)C#N
InChIInChI=1S/C14H19BrN2/c1-4-11-9-12(15)5-6-13(11)17-8-7-14(2,3)10-16/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyPQOSIHSWEPATGF-UHFFFAOYSA-N
XLogP4.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-bromo-2-ethyl-N-heptylaniline
CID 81292359
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CID 65253982
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
N-[4-bromo-2-[(4-cyano-4-methylpentyl)amino]phenyl]acetamide
CID 75381830
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525227
6-(2-ethylanilino)-2,2-dimethylhexanenitrile
CID 106709014
3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 116927701
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
2-[1-[(4-bromo-2-ethylanilino)methyl]cyclopropyl]acetonitrile
CID 81292455
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile (CID 81292133) is 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile is CCc1cc(Br)ccc1NCCC(C)(C)C#N.
What is the InChIKey of 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile?
The InChIKey is PQOSIHSWEPATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-4-11-9-12(15)5-6-13(11)17-8-7-14(2,3)10-16/h5-6,9,17H,4,7-8H2,1-3H3.
What are the key properties of 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile?
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile has a molecular weight of 295.22 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 81292133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).