6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione

C17H18N2O2 — CID 89468093

IUPAC6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C17H18N2O2/c1-3-4-10-18-14-9-8-13-15-11(14)6-5-7-12(15)16(20)19(2)17(13)21/h5-9,18H,3-4,10H2,1-2H3
InChIKeyLUCJUZGOWXJJAJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.28
Rot. Bonds4

About 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione

6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 89468093) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID89468093
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C17H18N2O2/c1-3-4-10-18-14-9-8-13-15-11(14)6-5-7-12(15)16(20)19(2)17(13)21/h5-9,18H,3-4,10H2,1-2H3
InChIKeyLUCJUZGOWXJJAJ-UHFFFAOYSA-N
XLogP3.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.28
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-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
CID 71741249
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione (CID 89468093) is 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione is CCCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O.
What is the InChIKey of 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is LUCJUZGOWXJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-4-10-18-14-9-8-13-15-11(14)6-5-7-12(15)16(20)19(2)17(13)21/h5-9,18H,3-4,10H2,1-2H3.
What are the key properties of 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione?
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 89468093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).