3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one

C20H25N3O — CID 3088029

IUPAC3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)13-14-23-19(17-11-7-8-12-18(17)21)15-9-5-6-10-16(15)20(23)24/h5-12,19H,3-4,13-14,21H2,1-2H3
InChIKeyRILQCDJLMHMRDW-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.16
Rot. Bonds6

About 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one

3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one (PubChem CID 3088029) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
PubChem CID3088029
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N
InChIInChI=1S/C20H25N3O/c1-3-22(4-2)13-14-23-19(17-11-7-8-12-18(17)21)15-9-5-6-10-16(15)20(23)24/h5-12,19H,3-4,13-14,21H2,1-2H3
InChIKeyRILQCDJLMHMRDW-UHFFFAOYSA-N
XLogP3.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one (CID 3088029) is 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one is CCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one?
The InChIKey is RILQCDJLMHMRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-22(4-2)13-14-23-19(17-11-7-8-12-18(17)21)15-9-5-6-10-16(15)20(23)24/h5-12,19H,3-4,13-14,21H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one?
3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 3088029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).