2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone

C13H17NO2 — CID 63107174

IUPAC2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCc1ccc(CC(=O)N2CC(O)C2)cc1C
InChIInChI=1S/C13H17NO2/c1-9-3-4-11(5-10(9)2)6-13(16)14-7-12(15)8-14/h3-5,12,15H,6-8H2,1-2H3
InChIKeyBUSKHHRMNLACIK-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.05
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone

2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 63107174) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID63107174
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCc1ccc(CC(=O)N2CC(O)C2)cc1C
InChIInChI=1S/C13H17NO2/c1-9-3-4-11(5-10(9)2)6-13(16)14-7-12(15)8-14/h3-5,12,15H,6-8H2,1-2H3
InChIKeyBUSKHHRMNLACIK-UHFFFAOYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
1-(3-amino-4-methylpyrrolidin-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 103575896
2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 107224910
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 62538155
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 103900845
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762
2-(4-bromo-2-methylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 110007537
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone (CID 63107174) is 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone is Cc1ccc(CC(=O)N2CC(O)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is BUSKHHRMNLACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-4-11(5-10(9)2)6-13(16)14-7-12(15)8-14/h3-5,12,15H,6-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 219.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 63107174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).