3-amino-4-(4-bromoanilino)benzonitrile

C13H10BrN3 — CID 43518114

IUPAC3-amino-4-(4-bromoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C13H10BrN3/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7,17H,16H2
InChIKeyKZKHQKZIZLRBKH-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.65
Rot. Bonds2

About 3-amino-4-(4-bromoanilino)benzonitrile

3-amino-4-(4-bromoanilino)benzonitrile (PubChem CID 43518114) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-amino-4-(4-bromoanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(4-bromoanilino)benzonitrile
PubChem CID43518114
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name3-amino-4-(4-bromoanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C13H10BrN3/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7,17H,16H2
InChIKeyKZKHQKZIZLRBKH-UHFFFAOYSA-N
XLogP3.65
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-(4-bromoanilino)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-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-amino-4-(4-chloro-2-methylanilino)benzonitrile
CID 82483242
3-amino-4-(2-bromo-4-cyanoanilino)benzamide
CID 107787268

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromoanilino)benzonitrile?
The IUPAC name of 3-amino-4-(4-bromoanilino)benzonitrile (CID 43518114) is 3-amino-4-(4-bromoanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(4-bromoanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(4-bromoanilino)benzonitrile is N#Cc1ccc(Nc2ccc(Br)cc2)c(N)c1.
What is the InChIKey of 3-amino-4-(4-bromoanilino)benzonitrile?
The InChIKey is KZKHQKZIZLRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7,17H,16H2.
What are the key properties of 3-amino-4-(4-bromoanilino)benzonitrile?
3-amino-4-(4-bromoanilino)benzonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromoanilino)benzonitrile is sourced from PubChem (CID 43518114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).