2-(2,2-diethoxyethyl)-1,3-dihydroisoindole

C14H21NO2 — CID 63617166

IUPAC2-(2,2-diethoxyethyl)-1,3-dihydroisoindole
SMILESCCOC(CN1Cc2ccccc2C1)OCC
InChIInChI=1S/C14H21NO2/c1-3-16-14(17-4-2)11-15-9-12-7-5-6-8-13(12)10-15/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyXXZVZASGZPQFAT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.40
Rot. Bonds6

About 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole

2-(2,2-diethoxyethyl)-1,3-dihydroisoindole (PubChem CID 63617166) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-1,3-dihydroisoindole
PubChem CID63617166
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(2,2-diethoxyethyl)-1,3-dihydroisoindole
SMILESCCOC(CN1Cc2ccccc2C1)OCC
InChIInChI=1S/C14H21NO2/c1-3-16-14(17-4-2)11-15-9-12-7-5-6-8-13(12)10-15/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyXXZVZASGZPQFAT-UHFFFAOYSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole (CID 63617166) is 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole is CCOC(CN1Cc2ccccc2C1)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole?
The InChIKey is XXZVZASGZPQFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-16-14(17-4-2)11-15-9-12-7-5-6-8-13(12)10-15/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole?
2-(2,2-diethoxyethyl)-1,3-dihydroisoindole has a molecular weight of 235.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 63617166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).