1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one

C12H13ClN2O — CID 77061686

IUPAC1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNC1CN(C(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2O/c13-10-4-1-9(2-5-10)3-6-12(16)15-7-11(14)8-15/h1-6,11H,7-8,14H2
InChIKeyRCHFTARSLVDEBU-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.52
Rot. Bonds2

About 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one

1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 77061686) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID77061686
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNC1CN(C(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN2O/c13-10-4-1-9(2-5-10)3-6-12(16)15-7-11(14)8-15/h1-6,11H,7-8,14H2
InChIKeyRCHFTARSLVDEBU-UHFFFAOYSA-N
XLogP1.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95763389
3-[[1-[3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 171137356
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 77061686) is 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one is NC1CN(C(=O)C=Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is RCHFTARSLVDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-10-4-1-9(2-5-10)3-6-12(16)15-7-11(14)8-15/h1-6,11H,7-8,14H2.
What are the key properties of 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 236.70 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 77061686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).