(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid

C13H17NO3 — CID 107736669

IUPAC(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)c1cc(O)ccc1C
InChIInChI=1S/C13H17NO3/c1-3-14(8-4-5-13(16)17)12-9-11(15)7-6-10(12)2/h4-7,9,15H,3,8H2,1-2H3,(H,16,17)/b5-4+
InChIKeyWTNDMIZMPSNOBN-SNAWJCMRSA-N
MW235.28 g/mol
LogP2.17
Rot. Bonds5

About (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid

(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid (PubChem CID 107736669) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
PubChem CID107736669
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)c1cc(O)ccc1C
InChIInChI=1S/C13H17NO3/c1-3-14(8-4-5-13(16)17)12-9-11(15)7-6-10(12)2/h4-7,9,15H,3,8H2,1-2H3,(H,16,17)/b5-4+
InChIKeyWTNDMIZMPSNOBN-SNAWJCMRSA-N
XLogP2.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(N-ethyl-5-hydroxy-2-methylanilino)-2-methylbut-2-enoate
CID 107736652
4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
CID 107737617
3-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]furan-2-carboxylic acid
CID 107736634
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
3-[ethyl(hydroxy)amino]-4-methylphenol
CID 174961453
3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
CID 126824354
5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107736645
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
3-chloro-N-ethyl-4-hydroxy-N-(5-hydroxy-2-methylphenyl)benzamide
CID 29273643
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107737112

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid (CID 107736669) is (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid is CCN(C/C=C/C(=O)O)c1cc(O)ccc1C.
What is the InChIKey of (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid?
The InChIKey is WTNDMIZMPSNOBN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-14(8-4-5-13(16)17)12-9-11(15)7-6-10(12)2/h4-7,9,15H,3,8H2,1-2H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid?
(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid is sourced from PubChem (CID 107736669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).