2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione

C16H16N2O2 — CID 11623143

IUPAC2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
SMILESNCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H16N2O2/c17-9-1-2-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,1-2,9-10,17H2
InChIKeyOCUPYAUUJSPFJM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione

2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 11623143) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
PubChem CID11623143
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
SMILESNCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H16N2O2/c17-9-1-2-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,1-2,9-10,17H2
InChIKeyOCUPYAUUJSPFJM-UHFFFAOYSA-N
XLogP2.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.17
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-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide
CID 177427945
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 68583900
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 57386831

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione (CID 11623143) is 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione is NCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OCUPYAUUJSPFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-9-1-2-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,1-2,9-10,17H2.
What are the key properties of 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione?
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 268.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11623143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).