(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid

C14H19NO2 — CID 115237184

IUPAC(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
SMILESCc1ccc(CN(C)C/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO2/c1-11-6-7-13(12(2)9-11)10-15(3)8-4-5-14(16)17/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+
InChIKeyXYXFBMHARWHCAK-SNAWJCMRSA-N
MW233.31 g/mol
LogP2.38
Rot. Bonds5

About (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid

(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid (PubChem CID 115237184) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
PubChem CID115237184
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
SMILESCc1ccc(CN(C)C/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C14H19NO2/c1-11-6-7-13(12(2)9-11)10-15(3)8-4-5-14(16)17/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+
InChIKeyXYXFBMHARWHCAK-SNAWJCMRSA-N
XLogP2.38
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 ≤ 52.38
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-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]but-2-enoic acid
CID 115237198
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
CID 115221163
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid (CID 115237184) is (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid is Cc1ccc(CN(C)C/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid?
The InChIKey is XYXFBMHARWHCAK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-6-7-13(12(2)9-11)10-15(3)8-4-5-14(16)17/h4-7,9H,8,10H2,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid?
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 115237184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).