2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

C14H19NO2 — CID 1154196

IUPAC2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C14H19NO2/c1-11-7-12(2)9-13(8-11)17-10-14(16)15-5-3-4-6-15/h7-9H,3-6,10H2,1-2H3
InChIKeyQSUWWXKGIFTSAT-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.30
Rot. Bonds3

About 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 1154196) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID1154196
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(C)cc(OCC(=O)N2CCCC2)c1
InChIInChI=1S/C14H19NO2/c1-11-7-12(2)9-13(8-11)17-10-14(16)15-5-3-4-6-15/h7-9H,3-6,10H2,1-2H3
InChIKeyQSUWWXKGIFTSAT-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (CID 1154196) is 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is Cc1cc(C)cc(OCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is QSUWWXKGIFTSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-7-12(2)9-13(8-11)17-10-14(16)15-5-3-4-6-15/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 233.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1154196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).