1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

C16H23NO2 — CID 112748138

IUPAC1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCCC2CCO)cc1C
InChIInChI=1S/C16H23NO2/c1-12-5-6-14(10-13(12)2)16(19)11-17-8-3-4-15(17)7-9-18/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3
InChIKeyJWSZIXVUBUYGRT-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.33
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone

1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 112748138) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID112748138
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2CCCC2CCO)cc1C
InChIInChI=1S/C16H23NO2/c1-12-5-6-14(10-13(12)2)16(19)11-17-8-3-4-15(17)7-9-18/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3
InChIKeyJWSZIXVUBUYGRT-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 82256579
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62467950
1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62036321
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(2-methylphenyl)ethanone
CID 55075882
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82016086
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propylpiperidin-1-yl)ethanone
CID 83045729
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62889137

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 112748138) is 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C(=O)CN2CCCC2CCO)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JWSZIXVUBUYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-5-6-14(10-13(12)2)16(19)11-17-8-3-4-15(17)7-9-18/h5-6,10,15,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone?
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 261.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 112748138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).