(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one

C11H14N2O2 — CID 164901470

IUPAC(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one
SMILESCN/C(C(=O)c1ccc(O)cc1)=C(\C)N
InChIInChI=1S/C11H14N2O2/c1-7(12)10(13-2)11(15)8-3-5-9(14)6-4-8/h3-6,13-14H,12H2,1-2H3/b10-7+
InChIKeyFMYVAQZZZDHMTJ-JXMROGBWSA-N
MW206.24 g/mol
LogP0.98
Rot. Bonds3

About (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one

(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one (PubChem CID 164901470) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one
PubChem CID164901470
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one
SMILESCN/C(C(=O)c1ccc(O)cc1)=C(\C)N
InChIInChI=1S/C11H14N2O2/c1-7(12)10(13-2)11(15)8-3-5-9(14)6-4-8/h3-6,13-14H,12H2,1-2H3/b10-7+
InChIKeyFMYVAQZZZDHMTJ-JXMROGBWSA-N
XLogP0.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one (CID 164901470) is (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one is CN/C(C(=O)c1ccc(O)cc1)=C(\C)N.
What is the InChIKey of (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one?
The InChIKey is FMYVAQZZZDHMTJ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(12)10(13-2)11(15)8-3-5-9(14)6-4-8/h3-6,13-14H,12H2,1-2H3/b10-7+.
What are the key properties of (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one?
(E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-1-(4-hydroxyphenyl)-2-(methylamino)but-2-en-1-one is sourced from PubChem (CID 164901470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).