4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid

C14H19NO2 — CID 77075082

IUPAC4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H19NO2/c1-4-15(9-8-12(3)14(16)17)13-7-5-6-11(2)10-13/h5-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeySWRYBOUYLPRCSY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.85
Rot. Bonds5

About 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid

4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid (PubChem CID 77075082) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid
PubChem CID77075082
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)c1cccc(C)c1
InChIInChI=1S/C14H19NO2/c1-4-15(9-8-12(3)14(16)17)13-7-5-6-11(2)10-13/h5-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeySWRYBOUYLPRCSY-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.85
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-ethylanilino)-2-methylbut-2-enoic acid
CID 67574950
4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 77074204
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353
1-(N-ethyl-3-methylanilino)-2-methylpropan-2-ol
CID 61101851
1-(N-ethyl-3-methylanilino)pentan-2-one
CID 62044649
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
1-(N-ethyl-3-methylanilino)-2-phenylpropan-2-ol
CID 62374821
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
3-(N-ethyl-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 62272248
1-(N-ethyl-3-methylanilino)-3-methoxypropan-2-one
CID 107507164

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid (CID 77075082) is 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid is CCN(CC=C(C)C(=O)O)c1cccc(C)c1.
What is the InChIKey of 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid?
The InChIKey is SWRYBOUYLPRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-15(9-8-12(3)14(16)17)13-7-5-6-11(2)10-13/h5-8,10H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid?
4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).