2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H22N2O2 — CID 2865708

IUPAC2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3ccc(N(C)C)cc3)C(=O)C2C1
InChIInChI=1S/C18H22N2O2/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)14-7-5-13(6-8-14)19(3)4/h5-8,15-16H,9-10H2,1-4H3
InChIKeyFVTUEEYESFKKEX-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.99
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2865708) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2865708
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3ccc(N(C)C)cc3)C(=O)C2C1
InChIInChI=1S/C18H22N2O2/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)14-7-5-13(6-8-14)19(3)4/h5-8,15-16H,9-10H2,1-4H3
InChIKeyFVTUEEYESFKKEX-UHFFFAOYSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2865708) is 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)CC2C(=O)N(c3ccc(N(C)C)cc3)C(=O)C2C1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FVTUEEYESFKKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)14-7-5-13(6-8-14)19(3)4/h5-8,15-16H,9-10H2,1-4H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 298.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2865708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).