1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole

C18H18BrNO — CID 68554228

IUPAC1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
SMILESBrc1ccccc1OCC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18BrNO/c19-17-8-4-5-9-18(17)21-14-16-10-11-20(13-16)12-15-6-2-1-3-7-15/h1-10H,11-14H2
InChIKeyQPHCHGSFRFQKAB-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.27
Rot. Bonds5

About 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole

1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole (PubChem CID 68554228) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
PubChem CID68554228
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole
SMILESBrc1ccccc1OCC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H18BrNO/c19-17-8-4-5-9-18(17)21-14-16-10-11-20(13-16)12-15-6-2-1-3-7-15/h1-10H,11-14H2
InChIKeyQPHCHGSFRFQKAB-UHFFFAOYSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole?
The IUPAC name of 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole (CID 68554228) is 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole?
The canonical SMILES for 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole is Brc1ccccc1OCC1=CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole?
The InChIKey is QPHCHGSFRFQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-17-8-4-5-9-18(17)21-14-16-10-11-20(13-16)12-15-6-2-1-3-7-15/h1-10H,11-14H2.
What are the key properties of 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole?
1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole has a molecular weight of 344.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-bromophenoxy)methyl]-2,5-dihydropyrrole is sourced from PubChem (CID 68554228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).