(E)-4-(N,4-dimethylanilino)but-2-enoic acid

C12H15NO2 — CID 62341561

IUPAC(E)-4-(N,4-dimethylanilino)but-2-enoic acid
SMILESCc1ccc(N(C)C/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-10-5-7-11(8-6-10)13(2)9-3-4-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyFJRIHRXMPSXCPY-ONEGZZNKSA-N
MW205.26 g/mol
LogP2.07
Rot. Bonds4

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

(E)-4-(N,4-dimethylanilino)but-2-enoic acid (PubChem CID 62341561) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-4-(N,4-dimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N,4-dimethylanilino)but-2-enoic acid
PubChem CID62341561
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-4-(N,4-dimethylanilino)but-2-enoic acid
SMILESCc1ccc(N(C)C/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-10-5-7-11(8-6-10)13(2)9-3-4-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b4-3+
InChIKeyFJRIHRXMPSXCPY-ONEGZZNKSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
CID 115237054
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
(E)-4-(4-methoxy-N-methyl-3-propan-2-ylanilino)but-2-enoic acid
CID 115236974
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
CID 80549808
5-(dimethylamino)-6-(4-methylphenyl)-6-oxohex-2-enoic acid
CID 174567009
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N,4-dimethylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(N,4-dimethylanilino)but-2-enoic acid (CID 62341561) is (E)-4-(N,4-dimethylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(N,4-dimethylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(N,4-dimethylanilino)but-2-enoic acid is Cc1ccc(N(C)C/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(N,4-dimethylanilino)but-2-enoic acid?
The InChIKey is FJRIHRXMPSXCPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10-5-7-11(8-6-10)13(2)9-3-4-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(N,4-dimethylanilino)but-2-enoic acid?
(E)-4-(N,4-dimethylanilino)but-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N,4-dimethylanilino)but-2-enoic acid is sourced from PubChem (CID 62341561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).