3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile

C13H17BrN2O — CID 82713076

IUPAC3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-13-4-3-11(8-15)7-12(13)14/h3-4,7,10,16-17H,2,5-6,9H2,1H3
InChIKeyOXPQVJLRSOKPSB-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.14
Rot. Bonds6

About 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile

3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (PubChem CID 82713076) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
PubChem CID82713076
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-13-4-3-11(8-15)7-12(13)14/h3-4,7,10,16-17H,2,5-6,9H2,1H3
InChIKeyOXPQVJLRSOKPSB-UHFFFAOYSA-N
XLogP3.14
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-(propylamino)benzonitrile
CID 43722910
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
CID 106115782
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (CID 82713076) is 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is CCC(CCO)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The InChIKey is OXPQVJLRSOKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-13-4-3-11(8-15)7-12(13)14/h3-4,7,10,16-17H,2,5-6,9H2,1H3.
What are the key properties of 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is sourced from PubChem (CID 82713076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).