2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H22N2O3 — CID 106146365

IUPAC2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(C)CC(C)(O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H22N2O3/c1-14(19,8-15(2)3)9-16-12(17)10-6-4-5-7-11(10)13(16)18/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyIEGUBVQMZIMWSY-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.25
Rot. Bonds4

About 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 106146365) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID106146365
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(C)CC(C)(O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H22N2O3/c1-14(19,8-15(2)3)9-16-12(17)10-6-4-5-7-11(10)13(16)18/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyIEGUBVQMZIMWSY-UHFFFAOYSA-N
XLogP0.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 106146365) is 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN(C)CC(C)(O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IEGUBVQMZIMWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(19,8-15(2)3)9-16-12(17)10-6-4-5-7-11(10)13(16)18/h4-5,10-11,19H,6-9H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 266.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 106146365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).