3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile

C11H13BrN2O — CID 107789465

IUPAC3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(O)C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2O/c1-7(8(2)15)14-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14-15H,1-2H3
InChIKeyXUEPSARTZNSGIQ-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.50
Rot. Bonds3

About 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile

3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile (PubChem CID 107789465) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
PubChem CID107789465
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
SMILESCC(O)C(C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2O/c1-7(8(2)15)14-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14-15H,1-2H3
InChIKeyXUEPSARTZNSGIQ-UHFFFAOYSA-N
XLogP2.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-(3-hydroxybutan-2-ylamino)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-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile (CID 107789465) is 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile is CC(O)C(C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile?
The InChIKey is XUEPSARTZNSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-7(8(2)15)14-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14-15H,1-2H3.
What are the key properties of 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile?
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile has a molecular weight of 269.14 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile is sourced from PubChem (CID 107789465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).