5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole

C16H22N2 — CID 132571343

IUPAC5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole
SMILESCC(CC1CN1Cc1ccccc1)C1=NCCC1
InChIInChI=1S/C16H22N2/c1-13(16-8-5-9-17-16)10-15-12-18(15)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyOUJDBPTXSXEUMR-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.13
Rot. Bonds5

About 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole

5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 132571343) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole
PubChem CID132571343
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole
SMILESCC(CC1CN1Cc1ccccc1)C1=NCCC1
InChIInChI=1S/C16H22N2/c1-13(16-8-5-9-17-16)10-15-12-18(15)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyOUJDBPTXSXEUMR-UHFFFAOYSA-N
XLogP3.13
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
CID 171735293
(2R)-1-benzyl-2-(ethylsulfanylmethyl)aziridine
CID 101363841
2-[(2S)-1,4-dibenzylpiperazin-2-yl]-1-phenylethanol
CID 58860688
(6S)-7-benzyl-6-(2-methylpropyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 102037909
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
1,2-dibenzyl-5-propan-2-ylpiperazine
CID 64838668
1-(1-benzylpiperidin-2-yl)-N-methylpropan-2-amine
CID 83982317
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
CID 83851177
3-(1-benzylpiperidin-2-yl)-2-methylpropan-1-ol
CID 83982303
4-(1-benzylpiperidin-2-yl)butan-2-amine
CID 83982307

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole (CID 132571343) is 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole is CC(CC1CN1Cc1ccccc1)C1=NCCC1.
What is the InChIKey of 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is OUJDBPTXSXEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13(16-8-5-9-17-16)10-15-12-18(15)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3.
What are the key properties of 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole?
5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 242.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzylaziridin-2-yl)propan-2-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 132571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).