2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride

C17H21BrClN3O3 — CID 119634504

IUPAC2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H20BrN3O3.ClH/c18-11-5-6-13-14(9-11)17(24)21(16(13)23)8-2-4-15(22)20-7-1-3-12(20)10-19;/h5-6,9,12H,1-4,7-8,10,19H2;1H
InChIKeyIGHJRZZGRKWFIV-UHFFFAOYSA-N
MW430.73 g/mol
LogP2.20
Rot. Bonds5

About 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride

2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride (PubChem CID 119634504) has the molecular formula C17H21BrClN3O3 and a molecular weight of 430.73 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
PubChem CID119634504
Molecular FormulaC17H21BrClN3O3
Molecular Weight430.73 g/mol
Exact Mass429.05
IUPAC Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H20BrN3O3.ClH/c18-11-5-6-13-14(9-11)17(24)21(16(13)23)8-2-4-15(22)20-7-1-3-12(20)10-19;/h5-6,9,12H,1-4,7-8,10,19H2;1H
InChIKeyIGHJRZZGRKWFIV-UHFFFAOYSA-N
XLogP2.20
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride 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-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119632970
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride (CID 119634504) is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride is Cl.NCC1CCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The InChIKey is IGHJRZZGRKWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3.ClH/c18-11-5-6-13-14(9-11)17(24)21(16(13)23)8-2-4-15(22)20-7-1-3-12(20)10-19;/h5-6,9,12H,1-4,7-8,10,19H2;1H.
What are the key properties of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119634504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).