3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride

C22H31Cl2N3O — CID 3088046

IUPAC3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C)cc(C)c1N.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-5-24(6-2)11-12-25-21(17-9-7-8-10-18(17)22(25)26)19-14-15(3)13-16(4)20(19)23;;/h7-10,13-14,21H,5-6,11-12,23H2,1-4H3;2*1H
InChIKeyVLLZMCLMDVFNBS-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.62
Rot. Bonds6

About 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride

3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride (PubChem CID 3088046) has the molecular formula C22H31Cl2N3O and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
PubChem CID3088046
Molecular FormulaC22H31Cl2N3O
Molecular Weight424.42 g/mol
Exact Mass423.18
IUPAC Name3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C)cc(C)c1N.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-5-24(6-2)11-12-25-21(17-9-7-8-10-18(17)22(25)26)19-14-15(3)13-16(4)20(19)23;;/h7-10,13-14,21H,5-6,11-12,23H2,1-4H3;2*1H
InChIKeyVLLZMCLMDVFNBS-UHFFFAOYSA-N
XLogP4.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.62
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-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
The IUPAC name of 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride (CID 3088046) is 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
The canonical SMILES for 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride is CCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C)cc(C)c1N.Cl.Cl.
What is the InChIKey of 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
The InChIKey is VLLZMCLMDVFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.2ClH/c1-5-24(6-2)11-12-25-21(17-9-7-8-10-18(17)22(25)26)19-14-15(3)13-16(4)20(19)23;;/h7-10,13-14,21H,5-6,11-12,23H2,1-4H3;2*1H.
What are the key properties of 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride?
3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride has a molecular weight of 424.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,5-dimethylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one;dihydrochloride is sourced from PubChem (CID 3088046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).