3-amino-4-(2-bromo-N-methylanilino)benzonitrile

C14H12BrN3 — CID 115127445

IUPAC3-amino-4-(2-bromo-N-methylanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1N)c1ccccc1Br
InChIInChI=1S/C14H12BrN3/c1-18(13-5-3-2-4-11(13)15)14-7-6-10(9-16)8-12(14)17/h2-8H,17H2,1H3
InChIKeyJTTIXKFKMYLDKR-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.67
Rot. Bonds2

About 3-amino-4-(2-bromo-N-methylanilino)benzonitrile

3-amino-4-(2-bromo-N-methylanilino)benzonitrile (PubChem CID 115127445) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-amino-4-(2-bromo-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-bromo-N-methylanilino)benzonitrile
PubChem CID115127445
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name3-amino-4-(2-bromo-N-methylanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1N)c1ccccc1Br
InChIInChI=1S/C14H12BrN3/c1-18(13-5-3-2-4-11(13)15)14-7-6-10(9-16)8-12(14)17/h2-8H,17H2,1H3
InChIKeyJTTIXKFKMYLDKR-UHFFFAOYSA-N
XLogP3.67
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-(2-bromo-N-methylanilino)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-[2-(2-bromophenyl)ethynyl]-4-(dimethylamino)benzonitrile
CID 172852599
3-amino-4-(2-methoxy-N,5-dimethylanilino)benzonitrile
CID 115127414
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
1-N-(2-bromophenyl)-3-fluoro-1-N-methylbenzene-1,2-diamine
CID 115127062
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
2-N-(2-aminophenyl)-2-N-methylbenzene-1,2-diamine
CID 86253618
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromo-N-methylanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2-bromo-N-methylanilino)benzonitrile (CID 115127445) is 3-amino-4-(2-bromo-N-methylanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2-bromo-N-methylanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2-bromo-N-methylanilino)benzonitrile is CN(c1ccc(C#N)cc1N)c1ccccc1Br.
What is the InChIKey of 3-amino-4-(2-bromo-N-methylanilino)benzonitrile?
The InChIKey is JTTIXKFKMYLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-18(13-5-3-2-4-11(13)15)14-7-6-10(9-16)8-12(14)17/h2-8H,17H2,1H3.
What are the key properties of 3-amino-4-(2-bromo-N-methylanilino)benzonitrile?
3-amino-4-(2-bromo-N-methylanilino)benzonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromo-N-methylanilino)benzonitrile is sourced from PubChem (CID 115127445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).