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

C12H16N2O2 — CID 106760146

IUPAC(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
SMILESCN(C)c1ccccc1NC/C=C/C(=O)O
InChIInChI=1S/C12H16N2O2/c1-14(2)11-7-4-3-6-10(11)13-9-5-8-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyRYXWTIOYZNFKEN-VMPITWQZSA-N
MW220.27 g/mol
LogP1.81
Rot. Bonds5

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

(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid (PubChem CID 106760146) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
PubChem CID106760146
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
SMILESCN(C)c1ccccc1NC/C=C/C(=O)O
InChIInChI=1S/C12H16N2O2/c1-14(2)11-7-4-3-6-10(11)13-9-5-8-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyRYXWTIOYZNFKEN-VMPITWQZSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2-methylanilino)but-2-enoic acid
CID 103234975
1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759556
(E)-3-[2-(dimethylamino)anilino]prop-2-enoic acid
CID 106760143
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-(2,3-dimethylanilino)but-2-enoic acid
CID 103234805
3-[2-(dimethylamino)anilino]-2,2-dimethylpropanoic acid
CID 106759821
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
(E)-4-[2-(difluoromethylsulfanyl)anilino]but-2-enoic acid
CID 103232604
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
N-[4-[[2-(dimethylamino)anilino]methyl]phenyl]acetamide
CID 43726479
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid (CID 106760146) is (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid is CN(C)c1ccccc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid?
The InChIKey is RYXWTIOYZNFKEN-VMPITWQZSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)11-7-4-3-6-10(11)13-9-5-8-12(15)16/h3-8,13H,9H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-4-[2-(dimethylamino)anilino]but-2-enoic acid?
(E)-4-[2-(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-[2-(dimethylamino)anilino]but-2-enoic acid is sourced from PubChem (CID 106760146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).