5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione

C15H20N2O3 — CID 61484040

IUPAC5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione
SMILESCC(C)CCOCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C15H20N2O3/c1-10(2)5-7-20-8-6-17-14(18)12-4-3-11(16)9-13(12)15(17)19/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyMDINTMAZIXGQLD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.93
Rot. Bonds6

About 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione

5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione (PubChem CID 61484040) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione
PubChem CID61484040
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione
SMILESCC(C)CCOCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C15H20N2O3/c1-10(2)5-7-20-8-6-17-14(18)12-4-3-11(16)9-13(12)15(17)19/h3-4,9-10H,5-8,16H2,1-2H3
InChIKeyMDINTMAZIXGQLD-UHFFFAOYSA-N
XLogP1.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione (CID 61484040) is 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione is CC(C)CCOCCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione?
The InChIKey is MDINTMAZIXGQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)5-7-20-8-6-17-14(18)12-4-3-11(16)9-13(12)15(17)19/h3-4,9-10H,5-8,16H2,1-2H3.
What are the key properties of 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione?
5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione has a molecular weight of 276.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 61484040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).