5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione

C12H13BrN2O2 — CID 61351323

IUPAC5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
SMILESCNCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H13BrN2O2/c1-14-5-2-6-15-11(16)9-4-3-8(13)7-10(9)12(15)17/h3-4,7,14H,2,5-6H2,1H3
InChIKeyIKCZPFISKXWNSF-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.65
Rot. Bonds4

About 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione

5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione (PubChem CID 61351323) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
PubChem CID61351323
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
SMILESCNCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H13BrN2O2/c1-14-5-2-6-15-11(16)9-4-3-8(13)7-10(9)12(15)17/h3-4,7,14H,2,5-6H2,1H3
InChIKeyIKCZPFISKXWNSF-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione 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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(3-butoxypropyl)urea
CID 108889738
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-(2-methylpropyl)urea
CID 108889727
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
5-bromo-2-[2-[3-(dimethylamino)propylamino]ethyl]isoindole-1,3-dione
CID 106674885
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-butan-2-ylurea
CID 108889731
5-bromo-2-[2-(2-methylbutan-2-ylamino)ethyl]isoindole-1,3-dione
CID 106674920
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
5-bromo-2-[2-(cyclopropylamino)ethyl]isoindole-1,3-dione
CID 62664321
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione (CID 61351323) is 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione is CNCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione?
The InChIKey is IKCZPFISKXWNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-14-5-2-6-15-11(16)9-4-3-8(13)7-10(9)12(15)17/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione?
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione has a molecular weight of 297.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione is sourced from PubChem (CID 61351323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).