5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione

C14H18N2O2 — CID 114174283

IUPAC5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione
SMILESCCC(C)(CC)N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C14H18N2O2/c1-4-14(3,5-2)16-12(17)10-7-6-9(15)8-11(10)13(16)18/h6-8H,4-5,15H2,1-3H3
InChIKeyMXYGDGQUMXCDPK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.44
Rot. Bonds3

About 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione

5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione (PubChem CID 114174283) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione
PubChem CID114174283
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione
SMILESCCC(C)(CC)N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C14H18N2O2/c1-4-14(3,5-2)16-12(17)10-7-6-9(15)8-11(10)13(16)18/h6-8H,4-5,15H2,1-3H3
InChIKeyMXYGDGQUMXCDPK-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione (CID 114174283) is 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione is CCC(C)(CC)N1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
The InChIKey is MXYGDGQUMXCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-14(3,5-2)16-12(17)10-7-6-9(15)8-11(10)13(16)18/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione?
5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione has a molecular weight of 246.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 114174283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).