6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione

C16H17N3O2 — CID 140524885

IUPAC6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCNC(C)Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIInChI=1S/C16H17N3O2/c1-3-17-9(2)18-13-8-7-12-14-10(13)5-4-6-11(14)15(20)19-16(12)21/h4-9,17-18H,3H2,1-2H3,(H,19,20,21)
InChIKeyNDXIIRMHWBFGBG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.09
Rot. Bonds4

About 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione

6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 140524885) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
PubChem CID140524885
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCNC(C)Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIInChI=1S/C16H17N3O2/c1-3-17-9(2)18-13-8-7-12-14-10(13)5-4-6-11(14)15(20)19-16(12)21/h4-9,17-18H,3H2,1-2H3,(H,19,20,21)
InChIKeyNDXIIRMHWBFGBG-UHFFFAOYSA-N
XLogP2.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxobenzo[de]isoquinolin-6-yl)-2-methylpropanamide
CID 2841476
6-hydrazinylbenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 23364586
6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 121316447
6-(3-chloro-4-methylanilino)benzo[de]isoquinoline-1,3-dione
CID 56688109
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-[bis(2-hydroxyethyl)amino]benzo[de]isoquinoline-1,3-dione
CID 102140808
6-amino-5-bromobenzo[de]isoquinoline-1,3-dione
CID 15404871
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
benzo[de]isoquinoline-1,3-dione;nickel
CID 175169723
1-methyl-6-(1-phenylethylamino)benzo[cd]indol-2-one
CID 155547980
6-(methylamino)-2-(2,2,6,6-tetramethylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 102332297
6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23731504

Frequently Asked Questions

What is the IUPAC name of 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione (CID 140524885) is 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione is CCNC(C)Nc1ccc2c3c(cccc13)C(=O)NC2=O.
What is the InChIKey of 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NDXIIRMHWBFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-17-9(2)18-13-8-7-12-14-10(13)5-4-6-11(14)15(20)19-16(12)21/h4-9,17-18H,3H2,1-2H3,(H,19,20,21).
What are the key properties of 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(ethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 140524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).