2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione

C16H16N2O3 — CID 170878360

IUPAC2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione
SMILESNCCCc1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H16N2O3/c17-9-3-4-11-7-8-12(21-11)10-18-15(19)13-5-1-2-6-14(13)16(18)20/h1-2,5-8H,3-4,9-10,17H2
InChIKeyDXSNUQPSMXBQQR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.97
Rot. Bonds5

About 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione

2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 170878360) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione
PubChem CID170878360
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione
SMILESNCCCc1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H16N2O3/c17-9-3-4-11-7-8-12(21-11)10-18-15(19)13-5-1-2-6-14(13)16(18)20/h1-2,5-8H,3-4,9-10,17H2
InChIKeyDXSNUQPSMXBQQR-UHFFFAOYSA-N
XLogP1.97
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carbohydrazide
CID 63572812
3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid
CID 170872488
(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
CID 170873066
3-[5-(2-chlorophenyl)furan-2-yl]propan-1-amine
CID 170878490
3-[5-(2-nitrophenyl)furan-2-yl]propan-1-amine
CID 170878491
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-[[5-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl]isoindole-1,3-dione
CID 135943785
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
CID 170888008
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione (CID 170878360) is 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione is NCCCc1ccc(CN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is DXSNUQPSMXBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-9-3-4-11-7-8-12(21-11)10-18-15(19)13-5-1-2-6-14(13)16(18)20/h1-2,5-8H,3-4,9-10,17H2.
What are the key properties of 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione?
2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 284.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 170878360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).