1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H21NO2 — CID 112626432

IUPAC1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCC(CO)C2)c1
InChIInChI=1S/C15H21NO2/c1-11-3-4-12(2)14(7-11)15(18)9-16-6-5-13(8-16)10-17/h3-4,7,13,17H,5-6,8-10H2,1-2H3
InChIKeyFMMGFKUODHONND-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.80
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 112626432) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID112626432
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCC(CO)C2)c1
InChIInChI=1S/C15H21NO2/c1-11-3-4-12(2)14(7-11)15(18)9-16-6-5-13(8-16)10-17/h3-4,7,13,17H,5-6,8-10H2,1-2H3
InChIKeyFMMGFKUODHONND-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972910
1-(2,5-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836556
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)ethanone
CID 61445683
1-(2,5-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 55215426
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261
1-(5-fluoro-2-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626411
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(2,5-dimethylphenyl)ethanone
CID 93026027
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 62372251
2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanone
CID 129394491
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 112626432) is 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C)c(C(=O)CN2CCC(CO)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FMMGFKUODHONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-3-4-12(2)14(7-11)15(18)9-16-6-5-13(8-16)10-17/h3-4,7,13,17H,5-6,8-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 112626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).