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

C13H17BrN2O — CID 107276540

IUPAC2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-12-4-3-11(8-15)13(14)7-12/h3-4,7,10,16-17H,2,5-6,9H2,1H3
InChIKeyFDRVXYLWFQRYCD-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.14
Rot. Bonds6

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

2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (PubChem CID 107276540) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
PubChem CID107276540
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
SMILESCCC(CCO)CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-12-4-3-11(8-15)13(14)7-12/h3-4,7,10,16-17H,2,5-6,9H2,1H3
InChIKeyFDRVXYLWFQRYCD-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

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Related Compounds

2-Bromo-4-(methylamino)benzonitrile
CID 107275723
4-Bromo-2-[(trans-4-hydroxycyclohexyl)amino]benzonitrile
CID 25051246
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
3-Fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 72120748
5-bromo-2-[[(2R)-4-hydroxybutan-2-yl]amino]benzonitrile
CID 75454026
3-Bromo-4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 113626248
2-bromo-6-[[(2R)-2-cyclopropyl-2-hydroxypropyl]amino]benzonitrile
CID 164634875
2-bromo-3-fluoro-4-[[(2S)-4-hydroxy-1-methoxybutan-2-yl]amino]benzonitrile
CID 164642811
2-Bromo-3-fluoro-4-(oxan-4-ylamino)benzonitrile
CID 107533264
2-Bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile
CID 170032118
4-(3-Bromo-4-methylanilino)butan-1-ol
CID 63334071
3-Fluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzonitrile
CID 66108557

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile (CID 107276540) is 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is CCC(CCO)CNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
The InChIKey is FDRVXYLWFQRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-10(5-6-17)9-16-12-4-3-11(8-15)13(14)7-12/h3-4,7,10,16-17H,2,5-6,9H2,1H3.
What are the key properties of 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile?
2-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 2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile is sourced from PubChem (CID 107276540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).