5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione

C16H21BrN2O2 — CID 106674831

IUPAC5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
SMILESCC(CNC(C)(C)C)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H21BrN2O2/c1-10(8-18-16(2,3)4)9-19-14(20)12-6-5-11(17)7-13(12)15(19)21/h5-7,10,18H,8-9H2,1-4H3
InChIKeyQGUQPRFCFOLEQS-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.07
Rot. Bonds4

About 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione

5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione (PubChem CID 106674831) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
PubChem CID106674831
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
SMILESCC(CNC(C)(C)C)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H21BrN2O2/c1-10(8-18-16(2,3)4)9-19-14(20)12-6-5-11(17)7-13(12)15(19)21/h5-7,10,18H,8-9H2,1-4H3
InChIKeyQGUQPRFCFOLEQS-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
CID 55102527
5-bromo-2-[2-(2-methylbutan-2-ylamino)ethyl]isoindole-1,3-dione
CID 106674920
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
CID 106674953
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 66171633
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione (CID 106674831) is 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione is CC(CNC(C)(C)C)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione?
The InChIKey is QGUQPRFCFOLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-10(8-18-16(2,3)4)9-19-14(20)12-6-5-11(17)7-13(12)15(19)21/h5-7,10,18H,8-9H2,1-4H3.
What are the key properties of 5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione?
5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione has a molecular weight of 353.26 g/mol, XLogP of 3.07, 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-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 106674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).