N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine

C17H16BrN3 — CID 106541086

IUPACN-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
SMILESCC(Nc1nccc2c(Br)cccc12)c1ccc(N)cc1
InChIInChI=1S/C17H16BrN3/c1-11(12-5-7-13(19)8-6-12)21-17-15-3-2-4-16(18)14(15)9-10-20-17/h2-11H,19H2,1H3,(H,20,21)
InChIKeyHNIJMCFTAJLMGL-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.75
Rot. Bonds3

About N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine

N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine (PubChem CID 106541086) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
PubChem CID106541086
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
SMILESCC(Nc1nccc2c(Br)cccc12)c1ccc(N)cc1
InChIInChI=1S/C17H16BrN3/c1-11(12-5-7-13(19)8-6-12)21-17-15-3-2-4-16(18)14(15)9-10-20-17/h2-11H,19H2,1H3,(H,20,21)
InChIKeyHNIJMCFTAJLMGL-UHFFFAOYSA-N
XLogP4.75
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine (CID 106541086) is N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine is CC(Nc1nccc2c(Br)cccc12)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine?
The InChIKey is HNIJMCFTAJLMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-11(12-5-7-13(19)8-6-12)21-17-15-3-2-4-16(18)14(15)9-10-20-17/h2-11H,19H2,1H3,(H,20,21).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine?
N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine has a molecular weight of 342.24 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine is sourced from PubChem (CID 106541086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).