2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione

C17H16N2O2 — CID 103429560

IUPAC2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(Cc1cccc(N)c1)C2=O
InChIInChI=1S/C17H16N2O2/c1-10-6-7-11(2)15-14(10)16(20)19(17(15)21)9-12-4-3-5-13(18)8-12/h3-8H,9,18H2,1-2H3
InChIKeyFBCHXBYLZNZJCT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.68
Rot. Bonds2

About 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione

2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione (PubChem CID 103429560) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
PubChem CID103429560
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(Cc1cccc(N)c1)C2=O
InChIInChI=1S/C17H16N2O2/c1-10-6-7-11(2)15-14(10)16(20)19(17(15)21)9-12-4-3-5-13(18)8-12/h3-8H,9,18H2,1-2H3
InChIKeyFBCHXBYLZNZJCT-UHFFFAOYSA-N
XLogP2.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-benzyl-7-methylisoindole-1,3-dione
CID 176943897
3-[(3-aminophenyl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 155822812
4-amino-2-[(3-fluoro-4-methylphenyl)methyl]isoindole-1,3-dione
CID 63644863
2-[(4-bromophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103430526
4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
2-[(4-amino-3-methylphenyl)methyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 139672848
1-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylpyrrole-2,5-dione
CID 63312082
1-[(3-aminophenyl)methyl]-3-methylimidazolidin-2-one
CID 62491832
2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one
CID 89158594
2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583
1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579355
2-(2-aminoethyl)-4,7-dimethylisoindole-1,3-dione
CID 103429602

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione (CID 103429560) is 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(Cc1cccc(N)c1)C2=O.
What is the InChIKey of 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione?
The InChIKey is FBCHXBYLZNZJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-6-7-11(2)15-14(10)16(20)19(17(15)21)9-12-4-3-5-13(18)8-12/h3-8H,9,18H2,1-2H3.
What are the key properties of 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione?
2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione has a molecular weight of 280.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 103429560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).