5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione

C13H16N2O3 — CID 54936023

IUPAC5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
SMILESCOCCCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H16N2O3/c1-15-12(16)10-5-4-9(8-11(10)13(15)17)14-6-3-7-18-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyIVTSKUJHDZQCJL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.36
Rot. Bonds5

About 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione

5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione (PubChem CID 54936023) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
PubChem CID54936023
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
SMILESCOCCCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H16N2O3/c1-15-12(16)10-5-4-9(8-11(10)13(15)17)14-6-3-7-18-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyIVTSKUJHDZQCJL-UHFFFAOYSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione (CID 54936023) is 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione is COCCCNc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione?
The InChIKey is IVTSKUJHDZQCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-12(16)10-5-4-9(8-11(10)13(15)17)14-6-3-7-18-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione?
5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione has a molecular weight of 248.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 54936023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).