2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C21H21F3N2O6 — CID 154940749

IUPAC2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OCC(N)CON2C(=O)c3ccccc3C2=O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-12-7-8-17(13(2)9-12)24-10-14(20)11-25-21-18(22)15-5-3-4-6-16(15)19(21)23;3-2(4,5)1(6)7/h3-9,14H,10-11,20H2,1-2H3;(H,6,7)
InChIKeyNBPAPDBGGAQDMY-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 154940749) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID154940749
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OCC(N)CON2C(=O)c3ccccc3C2=O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-12-7-8-17(13(2)9-12)24-10-14(20)11-25-21-18(22)15-5-3-4-6-16(15)19(21)23;3-2(4,5)1(6)7/h3-9,14H,10-11,20H2,1-2H3;(H,6,7)
InChIKeyNBPAPDBGGAQDMY-UHFFFAOYSA-N
XLogP2.87
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione
CID 162376731
[(2R)-1-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]carbamic acid
CID 134279344
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108534572
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
3-amino-4-(2-methoxy-4-methylphenoxy)butanoic acid
CID 112511333
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904
(1R)-1-cyclopropyl-2-(2,4-dimethylphenoxy)ethanamine
CID 95252700
2-amino-3-(4-benzyl-2-methylphenoxy)propan-1-ol
CID 19424104
1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
CID 52566018

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 154940749) is 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is Cc1ccc(OCC(N)CON2C(=O)c3ccccc3C2=O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NBPAPDBGGAQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C2HF3O2/c1-12-7-8-17(13(2)9-12)24-10-14(20)11-25-21-18(22)15-5-3-4-6-16(15)19(21)23;3-2(4,5)1(6)7/h3-9,14H,10-11,20H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 454.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2,4-dimethylphenoxy)propoxy]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154940749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).