2-bromo-4-(2-ethylbutylamino)benzonitrile

C13H17BrN2 — CID 107276756

IUPAC2-bromo-4-(2-ethylbutylamino)benzonitrile
SMILESCCC(CC)CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyGMWJAQFKMRPXBA-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.17
Rot. Bonds5

About 2-bromo-4-(2-ethylbutylamino)benzonitrile

2-bromo-4-(2-ethylbutylamino)benzonitrile (PubChem CID 107276756) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-bromo-4-(2-ethylbutylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-ethylbutylamino)benzonitrile
PubChem CID107276756
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-bromo-4-(2-ethylbutylamino)benzonitrile
SMILESCCC(CC)CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10,16H,3-4,9H2,1-2H3
InChIKeyGMWJAQFKMRPXBA-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291
4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
CID 107280864
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105
2-bromo-4-(4-ethylanilino)benzonitrile
CID 107275838
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-ethylbutylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(2-ethylbutylamino)benzonitrile (CID 107276756) is 2-bromo-4-(2-ethylbutylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-ethylbutylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-ethylbutylamino)benzonitrile is CCC(CC)CNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-ethylbutylamino)benzonitrile?
The InChIKey is GMWJAQFKMRPXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10,16H,3-4,9H2,1-2H3.
What are the key properties of 2-bromo-4-(2-ethylbutylamino)benzonitrile?
2-bromo-4-(2-ethylbutylamino)benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-ethylbutylamino)benzonitrile is sourced from PubChem (CID 107276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).