1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one

C12H15NO2 — CID 154229368

IUPAC1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one
SMILESCNC=C(C(=O)COC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-13-8-11(12(14)9-15-2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKeyGIALCWDJGNHAKM-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.46
Rot. Bonds5

About 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one

1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one (PubChem CID 154229368) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one
PubChem CID154229368
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one
SMILESCNC=C(C(=O)COC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-13-8-11(12(14)9-15-2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKeyGIALCWDJGNHAKM-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(diethylamino)-1-methoxy-3-phenylbut-3-en-2-one
CID 70608998
CID 172688243
CID 172688243
4-(methylamino)-1-phenyl-3-(4-propan-2-ylphenyl)but-3-en-2-one
CID 154281794
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
1,2-dimethoxyethane;tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);terbium(3+)
CID 139143577
4-methoxy-3-methyl-2-phenylbut-2-enoic acid
CID 150910542
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
(E)-N-(2-methoxyethyl)-2,3-diphenylprop-2-enamide
CID 19174350
calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
CID 102586512
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one?
The IUPAC name of 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one (CID 154229368) is 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one.
What is the SMILES notation for 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one?
The canonical SMILES for 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one is CNC=C(C(=O)COC)c1ccccc1.
What is the InChIKey of 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one?
The InChIKey is GIALCWDJGNHAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-8-11(12(14)9-15-2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3.
What are the key properties of 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one?
1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(methylamino)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 154229368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).