3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one

C19H23N3O — CID 3088031

IUPAC3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one
SMILESCN(C)CCCN1C(=O)c2ccccc2C1c1ccccc1N
InChIInChI=1S/C19H23N3O/c1-21(2)12-7-13-22-18(16-10-5-6-11-17(16)20)14-8-3-4-9-15(14)19(22)23/h3-6,8-11,18H,7,12-13,20H2,1-2H3
InChIKeyGTFGPMJJRWJKAD-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.77
Rot. Bonds5

About 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one

3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one (PubChem CID 3088031) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one
PubChem CID3088031
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one
SMILESCN(C)CCCN1C(=O)c2ccccc2C1c1ccccc1N
InChIInChI=1S/C19H23N3O/c1-21(2)12-7-13-22-18(16-10-5-6-11-17(16)20)14-8-3-4-9-15(14)19(22)23/h3-6,8-11,18H,7,12-13,20H2,1-2H3
InChIKeyGTFGPMJJRWJKAD-UHFFFAOYSA-N
XLogP2.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.77
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-[3-(dimethylamino)propyl]-3H-isoindol-1-one?
The IUPAC name of 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one (CID 3088031) is 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one is CN(C)CCCN1C(=O)c2ccccc2C1c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one?
The InChIKey is GTFGPMJJRWJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-21(2)12-7-13-22-18(16-10-5-6-11-17(16)20)14-8-3-4-9-15(14)19(22)23/h3-6,8-11,18H,7,12-13,20H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one?
3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one has a molecular weight of 309.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 3088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).