3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one

C13H18N2O2 — CID 107210532

IUPAC3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one
SMILESCC1(O)CN(C(=O)CCc2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-13(17)8-15(9-13)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,17H,4,7-9,14H2,1H3
InChIKeyCWCLOYPAVGSRIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.79
Rot. Bonds3

About 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one

3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one (PubChem CID 107210532) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one
PubChem CID107210532
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one
SMILESCC1(O)CN(C(=O)CCc2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-13(17)8-15(9-13)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,17H,4,7-9,14H2,1H3
InChIKeyCWCLOYPAVGSRIE-UHFFFAOYSA-N
XLogP0.79
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719
3-(4-aminophenyl)-1-(4-cyclopropylpiperazin-1-yl)propan-1-one
CID 61116139
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
3-(3-aminophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)propan-1-one
CID 107210628
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]propanamide
CID 114107058
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one (CID 107210532) is 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one is CC1(O)CN(C(=O)CCc2ccc(N)cc2)C1.
What is the InChIKey of 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one?
The InChIKey is CWCLOYPAVGSRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(17)8-15(9-13)12(16)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,17H,4,7-9,14H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one?
3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one has a molecular weight of 234.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 107210532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).