(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid

C12H16N2O2 — CID 103239361

IUPAC(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
SMILESCN(C)c1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-14(2)11-7-5-10(6-8-11)13-9-3-4-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyOUUMFZWNVOQWCS-ONEGZZNKSA-N
MW220.27 g/mol
LogP1.81
Rot. Bonds5

About (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid

(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid (PubChem CID 103239361) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
PubChem CID103239361
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
SMILESCN(C)c1ccc(NC/C=C/C(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-14(2)11-7-5-10(6-8-11)13-9-3-4-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyOUUMFZWNVOQWCS-ONEGZZNKSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
(E)-4-(4-propoxyanilino)but-2-enoic acid
CID 103248230
(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
CID 106760146
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
CID 104643991
2-[4-(dimethylamino)anilino]-N-ethyl-N-methylacetamide
CID 43617050
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879
N-[4-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605077
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
(Z)-but-2-enedioic acid;N-[4-(dimethylamino)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 20841508
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid (CID 103239361) is (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid is CN(C)c1ccc(NC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid?
The InChIKey is OUUMFZWNVOQWCS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)11-7-5-10(6-8-11)13-9-3-4-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid?
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylamino)anilino]but-2-enoic acid is sourced from PubChem (CID 103239361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).