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

C15H17BrClN3O3 — CID 119632970

IUPAC2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H16BrN3O3.ClH/c16-9-3-4-11-12(6-9)15(22)19(14(11)21)8-13(20)18-5-1-2-10(18)7-17;/h3-4,6,10H,1-2,5,7-8,17H2;1H
InChIKeyXXPAKYKKUAQGOY-UHFFFAOYSA-N
MW402.68 g/mol
LogP1.42
Rot. Bonds3

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

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride (PubChem CID 119632970) has the molecular formula C15H17BrClN3O3 and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
PubChem CID119632970
Molecular FormulaC15H17BrClN3O3
Molecular Weight402.68 g/mol
Exact Mass401.01
IUPAC Name2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H16BrN3O3.ClH/c16-9-3-4-11-12(6-9)15(22)19(14(11)21)8-13(20)18-5-1-2-10(18)7-17;/h3-4,6,10H,1-2,5,7-8,17H2;1H
InChIKeyXXPAKYKKUAQGOY-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119485488
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119471985
5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 119397116
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride (CID 119632970) is 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride is Cl.NCC1CCCN1C(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The InChIKey is XXPAKYKKUAQGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3.ClH/c16-9-3-4-11-12(6-9)15(22)19(14(11)21)8-13(20)18-5-1-2-10(18)7-17;/h3-4,6,10H,1-2,5,7-8,17H2;1H.
What are the key properties of 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride?
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride has a molecular weight of 402.68 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119632970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).