2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C17H18N2O2 — CID 53348110

IUPAC2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H18N2O2/c1-2-9-18-10-11-19-16(20)13-7-3-5-12-6-4-8-14(15(12)13)17(19)21/h3-8,18H,2,9-11H2,1H3
InChIKeyGPFPDZQUCVOJMR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 53348110) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID53348110
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H18N2O2/c1-2-9-18-10-11-19-16(20)13-7-3-5-12-6-4-8-14(15(12)13)17(19)21/h3-8,18H,2,9-11H2,1H3
InChIKeyGPFPDZQUCVOJMR-UHFFFAOYSA-N
XLogP2.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 71175485
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 143238228
5-methyl-2-[2-(propylamino)ethyl]isoindole-1,3-dione
CID 62664853
2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide
CID 164617091
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 53348110) is 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CCCNCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is GPFPDZQUCVOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-9-18-10-11-19-16(20)13-7-3-5-12-6-4-8-14(15(12)13)17(19)21/h3-8,18H,2,9-11H2,1H3.
What are the key properties of 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 53348110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).