1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole

C14H19NO — CID 139397996

IUPAC1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole
SMILESCCOCC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-2-16-12-14-8-9-15(11-14)10-13-6-4-3-5-7-13/h3-8H,2,9-12H2,1H3
InChIKeyBODJRLDLUJWKDL-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.47
Rot. Bonds5

About 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole

1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole (PubChem CID 139397996) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole
PubChem CID139397996
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole
SMILESCCOCC1=CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-2-16-12-14-8-9-15(11-14)10-13-6-4-3-5-7-13/h3-8H,2,9-12H2,1H3
InChIKeyBODJRLDLUJWKDL-UHFFFAOYSA-N
XLogP2.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.47
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-(ethoxymethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole (CID 139397996) is 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole is CCOCC1=CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole?
The InChIKey is BODJRLDLUJWKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-16-12-14-8-9-15(11-14)10-13-6-4-3-5-7-13/h3-8H,2,9-12H2,1H3.
What are the key properties of 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole?
1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole has a molecular weight of 217.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(ethoxymethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 139397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).