6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione

C20H16BrN3O2 — CID 11603937

IUPAC6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O
InChIInChI=1S/C20H16BrN3O2/c21-12-3-1-4-13(11-12)24-19(25)15-6-2-5-14-17(23-10-9-22)8-7-16(18(14)15)20(24)26/h1-8,11,23H,9-10,22H2
InChIKeyVJUSPNPVKIXONP-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.77
Rot. Bonds4

About 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione

6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 11603937) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID11603937
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
SMILESNCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O
InChIInChI=1S/C20H16BrN3O2/c21-12-3-1-4-13(11-12)24-19(25)15-6-2-5-14-17(23-10-9-22)8-7-16(18(14)15)20(24)26/h1-8,11,23H,9-10,22H2
InChIKeyVJUSPNPVKIXONP-UHFFFAOYSA-N
XLogP3.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate
CID 11706582
2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
CID 11655478
6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 15404948
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
2-(3-bromophenyl)-6-(oxolan-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
CID 11576025
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
CID 71741249
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211
6-[3-(dimethylamino)propylamino]-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471864

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione (CID 11603937) is 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione is NCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O.
What is the InChIKey of 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VJUSPNPVKIXONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c21-12-3-1-4-13(11-12)24-19(25)15-6-2-5-14-17(23-10-9-22)8-7-16(18(14)15)20(24)26/h1-8,11,23H,9-10,22H2.
What are the key properties of 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione?
6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 410.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11603937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).