5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride

C15H18ClN3O3 — CID 119485321

IUPAC5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
SMILESCN1C(=O)c2ccc(C(=O)N3CCC(CN)C3)cc2C1=O.Cl
InChIInChI=1S/C15H17N3O3.ClH/c1-17-14(20)11-3-2-10(6-12(11)15(17)21)13(19)18-5-4-9(7-16)8-18;/h2-3,6,9H,4-5,7-8,16H2,1H3;1H
InChIKeySJTKIKLOPDLQQB-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.75
Rot. Bonds2

About 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride

5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride (PubChem CID 119485321) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
PubChem CID119485321
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
SMILESCN1C(=O)c2ccc(C(=O)N3CCC(CN)C3)cc2C1=O.Cl
InChIInChI=1S/C15H17N3O3.ClH/c1-17-14(20)11-3-2-10(6-12(11)15(17)21)13(19)18-5-4-9(7-16)8-18;/h2-3,6,9H,4-5,7-8,16H2,1H3;1H
InChIKeySJTKIKLOPDLQQB-UHFFFAOYSA-N
XLogP0.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.75
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

5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluoro-2-methylphenyl)phenyl]methanone
CID 126450824
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 62069448

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride (CID 119485321) is 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride is CN1C(=O)c2ccc(C(=O)N3CCC(CN)C3)cc2C1=O.Cl.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
The InChIKey is SJTKIKLOPDLQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c1-17-14(20)11-3-2-10(6-12(11)15(17)21)13(19)18-5-4-9(7-16)8-18;/h2-3,6,9H,4-5,7-8,16H2,1H3;1H.
What are the key properties of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride?
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119485321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).