2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile

C12H15BrN2O — CID 114881397

IUPAC2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCC(CO)C(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C12H15BrN2O/c1-8(7-16)9(2)15-12-5-3-4-11(13)10(12)6-14/h3-5,8-9,15-16H,7H2,1-2H3
InChIKeyUUUFXLSSNYJFGB-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.75
Rot. Bonds4

About 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile

2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile (PubChem CID 114881397) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
PubChem CID114881397
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
SMILESCC(CO)C(C)Nc1cccc(Br)c1C#N
InChIInChI=1S/C12H15BrN2O/c1-8(7-16)9(2)15-12-5-3-4-11(13)10(12)6-14/h3-5,8-9,15-16H,7H2,1-2H3
InChIKeyUUUFXLSSNYJFGB-UHFFFAOYSA-N
XLogP2.75
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile (CID 114881397) is 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile is CC(CO)C(C)Nc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
The InChIKey is UUUFXLSSNYJFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8(7-16)9(2)15-12-5-3-4-11(13)10(12)6-14/h3-5,8-9,15-16H,7H2,1-2H3.
What are the key properties of 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile?
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 114881397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).