2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

C14H18ClNO2 — CID 808142

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl
InChIInChI=1S/C14H18ClNO2/c1-10-7-12(8-11(2)14(10)15)18-9-13(17)16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyHGSAUDKDAPIOMC-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone

2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 808142) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID808142
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl
InChIInChI=1S/C14H18ClNO2/c1-10-7-12(8-11(2)14(10)15)18-9-13(17)16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
InChIKeyHGSAUDKDAPIOMC-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.96
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
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 753655
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-3,5-dimethylphenoxy)-3-(1-pyrrolidinyl)-2-propanol hydrochloride
CID 2874868
2-(4-chloro-3,5-dimethylphenoxy)-N-cyclohexyl-N-methylacetamide
CID 692214
2-(4-Chloro-3,5-dimethyl-phenoxy)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 654862
Ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 703748
1-[(4-Chloro-3-methylphenoxy)acetyl]pyrrolidine
CID 883692
4-Chloro-3,5-dimethylphenyl morpholine-4-carboxylate
CID 977157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone (CID 808142) is 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is HGSAUDKDAPIOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-7-12(8-11(2)14(10)15)18-9-13(17)16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 267.76 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 808142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).