2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone

C13H16ClNO2 — CID 883692

IUPAC2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-10-8-11(4-5-12(10)14)17-9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyGXTBLHIYGVTDAC-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.65
Rot. Bonds3

About 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone

2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 883692) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID883692
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-10-8-11(4-5-12(10)14)17-9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyGXTBLHIYGVTDAC-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-isopropylacetamide
CID 883710
2-(4-chloro-3-methylphenoxy)-N-cyclohexyl-N-methylacetamide
CID 692216
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-isopropyl-acetamide
CID 808118
4-[2-(4-Chloro-3-methylphenoxy)ethyl]morpholine
CID 869329
2-(4-chloro-3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 883742
1-[3-(4-Chloro-3-methylphenoxy)propyl]pyrrolidine
CID 2262864
1-[(4-Chloro-2-methylphenoxy)acetyl]-3,5-dimethylpiperidine
CID 2931607
1-[(4-Chlorophenoxy)acetyl]piperidine
CID 742653
1-[(4-Chloro-2-methylphenoxy)acetyl]-4-methylpiperazine
CID 774163
2-(4-chloro-3,5-dimethylphenoxy)-N-cyclohexyl-N-methylacetamide
CID 692214
2-Pyrrolidinone, 1-((4-chlorophenoxy)acetyl)-
CID 482226
2-(4-Chloro-3-methylphenoxy)acetamide
CID 244052

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone (CID 883692) is 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is GXTBLHIYGVTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10-8-11(4-5-12(10)14)17-9-13(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 253.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 883692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).