(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid

C13H17NO3 — CID 115236912

IUPAC(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
SMILESCOc1cc(C)cc(C)c1NC/C=C/C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-10(2)13(11(8-9)17-3)14-6-4-5-12(15)16/h4-5,7-8,14H,6H2,1-3H3,(H,15,16)/b5-4+
InChIKeyJHLGNYVQXFFAQK-SNAWJCMRSA-N
MW235.28 g/mol
LogP2.36
Rot. Bonds5

About (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid

(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid (PubChem CID 115236912) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
PubChem CID115236912
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid
SMILESCOc1cc(C)cc(C)c1NC/C=C/C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-7-10(2)13(11(8-9)17-3)14-6-4-5-12(15)16/h4-5,7-8,14H,6H2,1-3H3,(H,15,16)/b5-4+
InChIKeyJHLGNYVQXFFAQK-SNAWJCMRSA-N
XLogP2.36
TPSA58.56 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 ≤ 52.36
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

3-hydroxy-4-(2-methoxy-4,6-dimethylanilino)butanoic acid
CID 115122881
N'-(2-methoxy-4,6-dimethylphenyl)methanediamine
CID 115225448
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
N-(2-chloroethyl)-2-methoxy-4,6-dimethylaniline
CID 115214635
(E)-4-[(2,4-dimethoxy-6-methylphenyl)methylamino]but-2-enoic acid
CID 115237156
(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
CID 103266402
ethyl 2-(2-methoxy-4,6-dimethylanilino)-2-methylpropanoate
CID 115128687
3-amino-4-(2-methoxy-4,6-dimethylanilino)-4-oxobutanoic acid
CID 115181240
(E)-4-(2-methylanilino)but-2-enoic acid
CID 103234975
(2-methoxy-4,6-dimethylphenyl)-methylcarbamic acid
CID 115170774
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid (CID 115236912) is (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid is COc1cc(C)cc(C)c1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid?
The InChIKey is JHLGNYVQXFFAQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-10(2)13(11(8-9)17-3)14-6-4-5-12(15)16/h4-5,7-8,14H,6H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid?
(E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxy-4,6-dimethylanilino)but-2-enoic acid is sourced from PubChem (CID 115236912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).