2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione

C18H17ClN2O3 — CID 162376731

IUPAC2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione
SMILESCc1ccc(CC(N)CON2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c1-11-6-7-12(16(19)8-11)9-13(20)10-24-21-17(22)14-4-2-3-5-15(14)18(21)23/h2-8,13H,9-10,20H2,1H3
InChIKeyVCEQFFRFWJELNN-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione

2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione (PubChem CID 162376731) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione
PubChem CID162376731
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione
SMILESCc1ccc(CC(N)CON2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c1-11-6-7-12(16(19)8-11)9-13(20)10-24-21-17(22)14-4-2-3-5-15(14)18(21)23/h2-8,13H,9-10,20H2,1H3
InChIKeyVCEQFFRFWJELNN-UHFFFAOYSA-N
XLogP2.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione (CID 162376731) is 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione is Cc1ccc(CC(N)CON2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione?
The InChIKey is VCEQFFRFWJELNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-6-7-12(16(19)8-11)9-13(20)10-24-21-17(22)14-4-2-3-5-15(14)18(21)23/h2-8,13H,9-10,20H2,1H3.
What are the key properties of 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione?
2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione has a molecular weight of 344.80 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-chloro-4-methylphenyl)propoxy]isoindole-1,3-dione is sourced from PubChem (CID 162376731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).