(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

C12H14N2O2 — CID 107217578

IUPAC(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CC(O)C2)cc1
InChIInChI=1S/C12H14N2O2/c13-10-4-1-9(2-5-10)3-6-12(16)14-7-11(15)8-14/h1-6,11,15H,7-8,13H2/b6-3+
InChIKeyWPUKIOWUNBYYDL-ZZXKWVIFSA-N
MW218.26 g/mol
LogP0.49
Rot. Bonds2

About (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (PubChem CID 107217578) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
PubChem CID107217578
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CC(O)C2)cc1
InChIInChI=1S/C12H14N2O2/c13-10-4-1-9(2-5-10)3-6-12(16)14-7-11(15)8-14/h1-6,11,15H,7-8,13H2/b6-3+
InChIKeyWPUKIOWUNBYYDL-ZZXKWVIFSA-N
XLogP0.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
CID 115344240
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344833
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one (CID 107217578) is (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is Nc1ccc(/C=C/C(=O)N2CC(O)C2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
The InChIKey is WPUKIOWUNBYYDL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10-4-1-9(2-5-10)3-6-12(16)14-7-11(15)8-14/h1-6,11,15H,7-8,13H2/b6-3+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one has a molecular weight of 218.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 107217578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).