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

C20H27Cl2N3O — CID 3088028

IUPAC3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/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;2*1H
InChIKeyRQTKEWBAYCYJJP-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.00
Rot. Bonds6

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

3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride (PubChem CID 3088028) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
PubChem CID3088028
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/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;2*1H
InChIKeyRQTKEWBAYCYJJP-UHFFFAOYSA-N
XLogP4.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.00
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;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride (CID 3088028) is 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride is CCN(CC)CCN1C(=O)c2ccccc2C1c1ccccc1N.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
The InChIKey is RQTKEWBAYCYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/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;2*1H.
What are the key properties of 3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 4.00, 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;dihydrochloride is sourced from PubChem (CID 3088028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).