2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid

C14H19NO2 — CID 77074142

IUPAC2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid
SMILESCC(=CCN(C)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO2/c1-10-5-6-13(12(3)9-10)15(4)8-7-11(2)14(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyOTQAFEIFNPNZDM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.77
Rot. Bonds4

About 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid

2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid (PubChem CID 77074142) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid
PubChem CID77074142
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid
SMILESCC(=CCN(C)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO2/c1-10-5-6-13(12(3)9-10)15(4)8-7-11(2)14(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyOTQAFEIFNPNZDM-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.77
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

2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-methyl-4-(4-methyl-2-oxo-1-pyridinyl)but-2-enoic acid
CID 77074377
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
CID 112561545
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
2-methyl-2-(N,2,4-trimethylanilino)propanoic acid
CID 114988793
N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 130492719
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
CID 76930790
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
2-methyl-2-[(N,2,4-trimethylanilino)methyl]pentanoic acid
CID 62272164
propan-2-yl 2-(N,2,4-trimethylanilino)acetate
CID 60967713
2,6-dibromo-4-[(N,2,4-trimethylanilino)methyl]phenol
CID 107740282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid (CID 77074142) is 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid is CC(=CCN(C)c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid?
The InChIKey is OTQAFEIFNPNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-5-6-13(12(3)9-10)15(4)8-7-11(2)14(16)17/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid?
2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid is sourced from PubChem (CID 77074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).