3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole

C12H15NO2 — CID 117205414

IUPAC3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole
SMILESCOc1cccc(OCC2=CCNC2)c1
InChIInChI=1S/C12H15NO2/c1-14-11-3-2-4-12(7-11)15-9-10-5-6-13-8-10/h2-5,7,13H,6,8-9H2,1H3
InChIKeyUSJHRWOKZDJOQI-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.60
Rot. Bonds4

About 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole

3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole (PubChem CID 117205414) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole
PubChem CID117205414
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole
SMILESCOc1cccc(OCC2=CCNC2)c1
InChIInChI=1S/C12H15NO2/c1-14-11-3-2-4-12(7-11)15-9-10-5-6-13-8-10/h2-5,7,13H,6,8-9H2,1H3
InChIKeyUSJHRWOKZDJOQI-UHFFFAOYSA-N
XLogP1.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole (CID 117205414) is 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole is COc1cccc(OCC2=CCNC2)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole?
The InChIKey is USJHRWOKZDJOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-11-3-2-4-12(7-11)15-9-10-5-6-13-8-10/h2-5,7,13H,6,8-9H2,1H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole?
3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole has a molecular weight of 205.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 117205414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).