2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride

C20H22Cl2N2O2 — CID 118729299

IUPAC2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H21ClN2O2.ClH/c1-22(14-15-7-6-8-16(21)13-15)11-4-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25;/h2-3,6-10,13H,4-5,11-12,14H2,1H3;1H
InChIKeyMWNHSJQSUDTKRW-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride

2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride (PubChem CID 118729299) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride
PubChem CID118729299
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H21ClN2O2.ClH/c1-22(14-15-7-6-8-16(21)13-15)11-4-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25;/h2-3,6-10,13H,4-5,11-12,14H2,1H3;1H
InChIKeyMWNHSJQSUDTKRW-UHFFFAOYSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.27
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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Related Compounds

N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109
N-Propylphthalimide
CID 79215
Phthalimide, N-(3-methyl-2-butenyl)-
CID 96648
6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
N-(3-Phenylallyl)phthalimide
CID 5389074
2-(4-Diethylamino-but-2-ynyl)-isoindole-1,3-dione
CID 44385509
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777
N-phenethyl phthalimide
CID 348641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride (CID 118729299) is 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride is CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is MWNHSJQSUDTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2.ClH/c1-22(14-15-7-6-8-16(21)13-15)11-4-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25;/h2-3,6-10,13H,4-5,11-12,14H2,1H3;1H.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride?
2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 393.31 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 118729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).