4-bromo-2-(2,2-dimethylbutylamino)benzonitrile

C13H17BrN2 — CID 103461745

IUPAC4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
SMILESCCC(C)(C)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2/c1-4-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3
InChIKeyQNLVKVZHNAYHOL-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.17
Rot. Bonds4

About 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile

4-bromo-2-(2,2-dimethylbutylamino)benzonitrile (PubChem CID 103461745) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
PubChem CID103461745
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
SMILESCCC(C)(C)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2/c1-4-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3
InChIKeyQNLVKVZHNAYHOL-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145665
3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 114167373
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile
CID 114902199

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile (CID 103461745) is 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile is CCC(C)(C)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile?
The InChIKey is QNLVKVZHNAYHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-13(2,3)9-16-12-7-11(14)6-5-10(12)8-15/h5-7,16H,4,9H2,1-3H3.
What are the key properties of 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile?
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-dimethylbutylamino)benzonitrile is sourced from PubChem (CID 103461745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).