3,3-diethoxyisoindol-1-amine

C12H16N2O2 — CID 2985018

IUPAC3,3-diethoxyisoindol-1-amine
SMILESCCOC1(OCC)N=C(N)c2ccccc21
InChIInChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-8-6-5-7-9(10)11(13)14-12/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyRGWUEQLFDNYVTN-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.59
Rot. Bonds4

About 3,3-diethoxyisoindol-1-amine

3,3-diethoxyisoindol-1-amine (PubChem CID 2985018) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3,3-diethoxyisoindol-1-amine.

Molecular Properties

Compound Name3,3-diethoxyisoindol-1-amine
PubChem CID2985018
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3,3-diethoxyisoindol-1-amine
SMILESCCOC1(OCC)N=C(N)c2ccccc21
InChIInChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-8-6-5-7-9(10)11(13)14-12/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyRGWUEQLFDNYVTN-UHFFFAOYSA-N
XLogP1.59
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-diethoxyisoindol-1-amine 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 3,3-diethoxyisoindol-1-amine?
The IUPAC name of 3,3-diethoxyisoindol-1-amine (CID 2985018) is 3,3-diethoxyisoindol-1-amine.
What is the SMILES notation for 3,3-diethoxyisoindol-1-amine?
The canonical SMILES for 3,3-diethoxyisoindol-1-amine is CCOC1(OCC)N=C(N)c2ccccc21.
What is the InChIKey of 3,3-diethoxyisoindol-1-amine?
The InChIKey is RGWUEQLFDNYVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-15-12(16-4-2)10-8-6-5-7-9(10)11(13)14-12/h5-8H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of 3,3-diethoxyisoindol-1-amine?
3,3-diethoxyisoindol-1-amine has a molecular weight of 220.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxyisoindol-1-amine is sourced from PubChem (CID 2985018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).