2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride

C21H24Cl2N2O2 — CID 118729300

IUPAC2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C21H23ClN2O2.ClH/c1-23(15-16-8-7-9-17(22)14-16)12-5-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26;/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3;1H
InChIKeyNPXDZOVIQVCIJS-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.66
Rot. Bonds8

About 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride

2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride (PubChem CID 118729300) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
PubChem CID118729300
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C21H23ClN2O2.ClH/c1-23(15-16-8-7-9-17(22)14-16)12-5-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26;/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3;1H
InChIKeyNPXDZOVIQVCIJS-UHFFFAOYSA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride (CID 118729300) is 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride is CN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is NPXDZOVIQVCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.ClH/c1-23(15-16-8-7-9-17(22)14-16)12-5-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26;/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3;1H.
What are the key properties of 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride?
2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 407.34 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 118729300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).