2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione

C13H16N2O2 — CID 89296361

IUPAC2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
SMILES[2H]C([2H])([2H])N(CCCN1C(=O)c2ccccc2C1=O)C([2H])([2H])[2H]
InChIInChI=1S/C13H16N2O2/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)13(15)17/h3-4,6-7H,5,8-9H2,1-2H3/i1D3,2D3
InChIKeyDYZHJGYWAJRDAJ-WFGJKAKNSA-N
MW238.32 g/mol
LogP1.23
Rot. Bonds6

About 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione

2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione (PubChem CID 89296361) has the molecular formula C13H16N2O2 and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
PubChem CID89296361
Molecular FormulaC13H16N2O2
Molecular Weight238.32 g/mol
Exact Mass238.16
IUPAC Name2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
SMILES[2H]C([2H])([2H])N(CCCN1C(=O)c2ccccc2C1=O)C([2H])([2H])[2H]
InChIInChI=1S/C13H16N2O2/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)13(15)17/h3-4,6-7H,5,8-9H2,1-2H3/i1D3,2D3
InChIKeyDYZHJGYWAJRDAJ-WFGJKAKNSA-N
XLogP1.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
bis[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 134307088
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175
2-[3-[furan-2-ylmethyl(methyl)amino]propyl]isoindole-1,3-dione
CID 38146081
2-[2-[tert-butyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 175771620
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione (CID 89296361) is 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione is [2H]C([2H])([2H])N(CCCN1C(=O)c2ccccc2C1=O)C([2H])([2H])[2H].
What is the InChIKey of 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione?
The InChIKey is DYZHJGYWAJRDAJ-WFGJKAKNSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)13(15)17/h3-4,6-7H,5,8-9H2,1-2H3/i1D3,2D3.
What are the key properties of 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione?
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione has a molecular weight of 238.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 89296361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).