2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile

C15H14BrN3 — CID 114895108

IUPAC2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1cccc(N)c1
InChIInChI=1S/C15H14BrN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3
InChIKeyYQLYOMDSPSSZBM-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.08
Rot. Bonds3

About 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile

2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile (PubChem CID 114895108) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
PubChem CID114895108
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
SMILESCC(Nc1ccc(Br)cc1C#N)c1cccc(N)c1
InChIInChI=1S/C15H14BrN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3
InChIKeyYQLYOMDSPSSZBM-UHFFFAOYSA-N
XLogP4.08
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile 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-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
CID 62494887
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
5-bromo-2-[1-(3,5-dihydroxyphenyl)ethylamino]benzonitrile
CID 107707024
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
CID 82703205
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
CID 82693493
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
5-amino-2-(1-pyridin-4-ylethylamino)benzonitrile
CID 61297293
5-bromo-2-(1-phenylbutylamino)benzonitrile
CID 82708742

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile?
The IUPAC name of 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile (CID 114895108) is 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile?
The canonical SMILES for 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile is CC(Nc1ccc(Br)cc1C#N)c1cccc(N)c1.
What is the InChIKey of 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile?
The InChIKey is YQLYOMDSPSSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3.
What are the key properties of 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile?
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile is sourced from PubChem (CID 114895108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).