6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione

C19H22N2O3 — CID 132536505

IUPAC6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(OCCCN)ccc(c23)C1=O
InChIInChI=1S/C19H22N2O3/c1-2-3-11-21-18(22)14-7-4-6-13-16(24-12-5-10-20)9-8-15(17(13)14)19(21)23/h4,6-9H,2-3,5,10-12,20H2,1H3
InChIKeyNSFSGTQMHLSVQB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.96
Rot. Bonds7

About 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione

6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione (PubChem CID 132536505) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
PubChem CID132536505
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(OCCCN)ccc(c23)C1=O
InChIInChI=1S/C19H22N2O3/c1-2-3-11-21-18(22)14-7-4-6-13-16(24-12-5-10-20)9-8-15(17(13)14)19(21)23/h4,6-9H,2-3,5,10-12,20H2,1H3
InChIKeyNSFSGTQMHLSVQB-UHFFFAOYSA-N
XLogP2.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
CID 159194160
2-butyl-6-[tert-butyl(diphenyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
CID 102219022
6-(3-dipropylphosphanylpropoxy)-2-(2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
CID 166983302
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932
2-[3-(dimethylamino)propyl]-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
CID 155341943
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
7-(3-aminopropyl)-18-dodecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 156899697
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione (CID 132536505) is 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(OCCCN)ccc(c23)C1=O.
What is the InChIKey of 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NSFSGTQMHLSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-11-21-18(22)14-7-4-6-13-16(24-12-5-10-20)9-8-15(17(13)14)19(21)23/h4,6-9H,2-3,5,10-12,20H2,1H3.
What are the key properties of 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione?
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 132536505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).