(E)-4-(2,3-dimethylanilino)but-2-enoic acid

C12H15NO2 — CID 103234805

IUPAC(E)-4-(2,3-dimethylanilino)but-2-enoic acid
SMILESCc1cccc(NC/C=C/C(=O)O)c1C
InChIInChI=1S/C12H15NO2/c1-9-5-3-6-11(10(9)2)13-8-4-7-12(14)15/h3-7,13H,8H2,1-2H3,(H,14,15)/b7-4+
InChIKeyJUEBZMCEIZTIPW-QPJJXVBHSA-N
MW205.26 g/mol
LogP2.36
Rot. Bonds4

About (E)-4-(2,3-dimethylanilino)but-2-enoic acid

(E)-4-(2,3-dimethylanilino)but-2-enoic acid (PubChem CID 103234805) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-4-(2,3-dimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dimethylanilino)but-2-enoic acid
PubChem CID103234805
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-4-(2,3-dimethylanilino)but-2-enoic acid
SMILESCc1cccc(NC/C=C/C(=O)O)c1C
InChIInChI=1S/C12H15NO2/c1-9-5-3-6-11(10(9)2)13-8-4-7-12(14)15/h3-7,13H,8H2,1-2H3,(H,14,15)/b7-4+
InChIKeyJUEBZMCEIZTIPW-QPJJXVBHSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
CID 103234797
(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
CID 106760146
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
(E)-4-[(3-methylthiophen-2-yl)amino]but-2-enoic acid
CID 115236946
(E)-4-[2-(difluoromethylsulfanyl)anilino]but-2-enoic acid
CID 103232604
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
N-benzyl-2,3-dimethylaniline;propanoic acid
CID 175448532
(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533
benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dimethylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dimethylanilino)but-2-enoic acid (CID 103234805) is (E)-4-(2,3-dimethylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dimethylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dimethylanilino)but-2-enoic acid is Cc1cccc(NC/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-4-(2,3-dimethylanilino)but-2-enoic acid?
The InChIKey is JUEBZMCEIZTIPW-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-5-3-6-11(10(9)2)13-8-4-7-12(14)15/h3-7,13H,8H2,1-2H3,(H,14,15)/b7-4+.
What are the key properties of (E)-4-(2,3-dimethylanilino)but-2-enoic acid?
(E)-4-(2,3-dimethylanilino)but-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dimethylanilino)but-2-enoic acid is sourced from PubChem (CID 103234805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).