(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid

C13H17NO2 — CID 67574950

IUPAC(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid
SMILESCCN(C/C=C(\C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-14(10-9-11(2)13(15)16)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,15,16)/b11-9+
InChIKeyNNKGFBNOWDWMAL-PKNBQFBNSA-N
MW219.28 g/mol
LogP2.54
Rot. Bonds5

About (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid

(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid (PubChem CID 67574950) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid
PubChem CID67574950
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid
SMILESCCN(C/C=C(\C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-14(10-9-11(2)13(15)16)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,15,16)/b11-9+
InChIKeyNNKGFBNOWDWMAL-PKNBQFBNSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.54
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 (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid (CID 67574950) is (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid is CCN(C/C=C(\C)C(=O)O)c1ccccc1.
What is the InChIKey of (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid?
The InChIKey is NNKGFBNOWDWMAL-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-14(10-9-11(2)13(15)16)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,15,16)/b11-9+.
What are the key properties of (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid?
(E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-ethylanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67574950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).