2-bromo-4-(3-methylbut-2-enylamino)benzonitrile

C12H13BrN2 — CID 106188967

IUPAC2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H13BrN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3
InChIKeyIKEWZFMGPDASPF-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.70
Rot. Bonds3

About 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile

2-bromo-4-(3-methylbut-2-enylamino)benzonitrile (PubChem CID 106188967) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
PubChem CID106188967
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
SMILESCC(C)=CCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H13BrN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3
InChIKeyIKEWZFMGPDASPF-UHFFFAOYSA-N
XLogP3.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bromo-4-(3-methylbut-2-enylamino)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

2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile (CID 106188967) is 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile is CC(C)=CCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile?
The InChIKey is IKEWZFMGPDASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-9(2)5-6-15-11-4-3-10(8-14)12(13)7-11/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile?
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methylbut-2-enylamino)benzonitrile is sourced from PubChem (CID 106188967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).