2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile

C15H14BrN3 — CID 104716856

IUPAC2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1cccc(C#N)c1N
InChIInChI=1S/C15H14BrN3/c1-9-6-12(16)7-10(2)15(9)19-13-5-3-4-11(8-17)14(13)18/h3-7,19H,18H2,1-2H3
InChIKeyASFIUYOWYUVWTO-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.26
Rot. Bonds2

About 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile

2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile (PubChem CID 104716856) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
PubChem CID104716856
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
SMILESCc1cc(Br)cc(C)c1Nc1cccc(C#N)c1N
InChIInChI=1S/C15H14BrN3/c1-9-6-12(16)7-10(2)15(9)19-13-5-3-4-11(8-17)14(13)18/h3-7,19H,18H2,1-2H3
InChIKeyASFIUYOWYUVWTO-UHFFFAOYSA-N
XLogP4.26
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-bromo-2,6-dimethylanilino)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-amino-3-(2-bromo-6-fluoroanilino)benzonitrile
CID 107596630
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
CID 104716967
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
CID 65468036
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 104716981
2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107798558
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
2-(2-amino-6-methylanilino)benzonitrile
CID 113333675
2-(2-bromoanilino)-3-methylbenzonitrile
CID 107106356

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile?
The IUPAC name of 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile (CID 104716856) is 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile.
What is the SMILES notation for 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile?
The canonical SMILES for 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile is Cc1cc(Br)cc(C)c1Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile?
The InChIKey is ASFIUYOWYUVWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-9-6-12(16)7-10(2)15(9)19-13-5-3-4-11(8-17)14(13)18/h3-7,19H,18H2,1-2H3.
What are the key properties of 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile?
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile is sourced from PubChem (CID 104716856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).