4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione

C18H18ClN3O3 — CID 43042760

IUPAC4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione
SMILESCN(CCOc1ccc(Cl)cc1)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C18H18ClN3O3/c1-21(9-10-25-13-7-5-12(19)6-8-13)11-22-17(23)14-3-2-4-15(20)16(14)18(22)24/h2-8H,9-11,20H2,1H3
InChIKeyOHHXCMBJIGYKLA-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.49
Rot. Bonds6

About 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione

4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione (PubChem CID 43042760) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione
PubChem CID43042760
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione
SMILESCN(CCOc1ccc(Cl)cc1)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C18H18ClN3O3/c1-21(9-10-25-13-7-5-12(19)6-8-13)11-22-17(23)14-3-2-4-15(20)16(14)18(22)24/h2-8H,9-11,20H2,1H3
InChIKeyOHHXCMBJIGYKLA-UHFFFAOYSA-N
XLogP2.49
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione (CID 43042760) is 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione is CN(CCOc1ccc(Cl)cc1)CN1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione?
The InChIKey is OHHXCMBJIGYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-21(9-10-25-13-7-5-12(19)6-8-13)11-22-17(23)14-3-2-4-15(20)16(14)18(22)24/h2-8H,9-11,20H2,1H3.
What are the key properties of 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione?
4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione has a molecular weight of 359.81 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 43042760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).