(Z)-3-(methylamino)-1-phenylbut-2-en-1-one

C11H13NO — CID 11073925

IUPAC(Z)-3-(methylamino)-1-phenylbut-2-en-1-one
SMILESCN/C(C)=C\C(=O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(12-2)8-11(13)10-6-4-3-5-7-10/h3-8,12H,1-2H3/b9-8-
InChIKeyAYAHPVFYLSWGGO-HJWRWDBZSA-N
MW175.23 g/mol
LogP1.99
Rot. Bonds3

About (Z)-3-(methylamino)-1-phenylbut-2-en-1-one

(Z)-3-(methylamino)-1-phenylbut-2-en-1-one (PubChem CID 11073925) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (Z)-3-(methylamino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(methylamino)-1-phenylbut-2-en-1-one
PubChem CID11073925
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(Z)-3-(methylamino)-1-phenylbut-2-en-1-one
SMILESCN/C(C)=C\C(=O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(12-2)8-11(13)10-6-4-3-5-7-10/h3-8,12H,1-2H3/b9-8-
InChIKeyAYAHPVFYLSWGGO-HJWRWDBZSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-(methylamino)-1-phenylbut-2-en-1-one (CID 11073925) is (Z)-3-(methylamino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-(methylamino)-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-(methylamino)-1-phenylbut-2-en-1-one is CN/C(C)=C\C(=O)c1ccccc1.
What is the InChIKey of (Z)-3-(methylamino)-1-phenylbut-2-en-1-one?
The InChIKey is AYAHPVFYLSWGGO-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(12-2)8-11(13)10-6-4-3-5-7-10/h3-8,12H,1-2H3/b9-8-.
What are the key properties of (Z)-3-(methylamino)-1-phenylbut-2-en-1-one?
(Z)-3-(methylamino)-1-phenylbut-2-en-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 11073925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).