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

C12H15NO2 — CID 76940488

IUPAC4-(N,2-dimethylanilino)but-2-enoic acid
SMILESCc1ccccc1N(C)CC=CC(=O)O
InChIInChI=1S/C12H15NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyZJGPWLCYMKAEIR-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.07
Rot. Bonds4

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

4-(N,2-dimethylanilino)but-2-enoic acid (PubChem CID 76940488) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(N,2-dimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name4-(N,2-dimethylanilino)but-2-enoic acid
PubChem CID76940488
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(N,2-dimethylanilino)but-2-enoic acid
SMILESCc1ccccc1N(C)CC=CC(=O)O
InChIInChI=1S/C12H15NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyZJGPWLCYMKAEIR-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
(E)-4-(N,2,3,4-tetramethylanilino)but-2-enoic acid
CID 115237061
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
CID 115237054
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
CID 107736669
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400

Frequently Asked Questions

What is the IUPAC name of 4-(N,2-dimethylanilino)but-2-enoic acid?
The IUPAC name of 4-(N,2-dimethylanilino)but-2-enoic acid (CID 76940488) is 4-(N,2-dimethylanilino)but-2-enoic acid.
What is the SMILES notation for 4-(N,2-dimethylanilino)but-2-enoic acid?
The canonical SMILES for 4-(N,2-dimethylanilino)but-2-enoic acid is Cc1ccccc1N(C)CC=CC(=O)O.
What is the InChIKey of 4-(N,2-dimethylanilino)but-2-enoic acid?
The InChIKey is ZJGPWLCYMKAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(N,2-dimethylanilino)but-2-enoic acid?
4-(N,2-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 4-(N,2-dimethylanilino)but-2-enoic acid is sourced from PubChem (CID 76940488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).