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

C15H17BrClN3O3 — CID 119485488

IUPAC2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C15H16BrN3O3.ClH/c16-10-1-2-11-12(5-10)15(22)19(14(11)21)8-13(20)18-4-3-9(6-17)7-18;/h1-2,5,9H,3-4,6-8,17H2;1H
InChIKeyFPVUWAYRHLYZHN-UHFFFAOYSA-N
MW402.68 g/mol
LogP1.27
Rot. Bonds3

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

2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride (PubChem CID 119485488) has the molecular formula C15H17BrClN3O3 and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
PubChem CID119485488
Molecular FormulaC15H17BrClN3O3
Molecular Weight402.68 g/mol
Exact Mass401.01
IUPAC Name2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C15H16BrN3O3.ClH/c16-10-1-2-11-12(5-10)15(22)19(14(11)21)8-13(20)18-4-3-9(6-17)7-18;/h1-2,5,9H,3-4,6-8,17H2;1H
InChIKeyFPVUWAYRHLYZHN-UHFFFAOYSA-N
XLogP1.27
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119632970
5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 119397116
2-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
CID 119410513
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120810277
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride (CID 119485488) is 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride is Cl.NCC1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1.
What is the InChIKey of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The InChIKey is FPVUWAYRHLYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3.ClH/c16-10-1-2-11-12(5-10)15(22)19(14(11)21)8-13(20)18-4-3-9(6-17)7-18;/h1-2,5,9H,3-4,6-8,17H2;1H.
What are the key properties of 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride has a molecular weight of 402.68 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119485488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).