6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine

C17H16BrN3 — CID 106948290

IUPAC6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
SMILESCCc1cc(Br)ccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C17H16BrN3/c1-2-11-9-13(18)4-6-15(11)21-16-5-3-12-10-20-8-7-14(12)17(16)19/h3-10,21H,2,19H2,1H3
InChIKeySJJXTRUQTZQSIL-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.89
Rot. Bonds3

About 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine

6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine (PubChem CID 106948290) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
PubChem CID106948290
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
SMILESCCc1cc(Br)ccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C17H16BrN3/c1-2-11-9-13(18)4-6-15(11)21-16-5-3-12-10-20-8-7-14(12)17(16)19/h3-10,21H,2,19H2,1H3
InChIKeySJJXTRUQTZQSIL-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine 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

6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
4-N-(4-bromo-2-ethylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 81289211
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
CID 104716967
6-N-(4-bromo-2-ethylphenyl)-1H-indazole-5,6-diamine
CID 107490746
5-bromo-N-(4-bromo-2-ethylphenyl)pyrimidin-2-amine
CID 81288979

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine (CID 106948290) is 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine is CCc1cc(Br)ccc1Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine?
The InChIKey is SJJXTRUQTZQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-2-11-9-13(18)4-6-15(11)21-16-5-3-12-10-20-8-7-14(12)17(16)19/h3-10,21H,2,19H2,1H3.
What are the key properties of 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine?
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine has a molecular weight of 342.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).