(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid

C13H17NO2 — CID 115236953

IUPAC(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
SMILESCc1ccc(C)c(N(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-10-6-7-11(2)12(9-10)14(3)8-4-5-13(15)16/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+
InChIKeyJTELSRFOLGOAKT-SNAWJCMRSA-N
MW219.28 g/mol
LogP2.38
Rot. Bonds4

About (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid

(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid (PubChem CID 115236953) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
PubChem CID115236953
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
SMILESCc1ccc(C)c(N(C)C/C=C/C(=O)O)c1
InChIInChI=1S/C13H17NO2/c1-10-6-7-11(2)12(9-10)14(3)8-4-5-13(15)16/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+
InChIKeyJTELSRFOLGOAKT-SNAWJCMRSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
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

4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(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-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
CID 107736669
1-(N,2,5-trimethylanilino)propan-2-ol
CID 82112048
2-methyl-4-(N,2,4-trimethylanilino)but-2-enoic acid
CID 77074142
N-benzyl-N,2,5-trimethylaniline
CID 15439716
N-(2,5-dimethylphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167704
3-amino-1-(2,5-dimethylphenyl)-1-methylurea
CID 115192449

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid (CID 115236953) is (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid is Cc1ccc(C)c(N(C)C/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid?
The InChIKey is JTELSRFOLGOAKT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-6-7-11(2)12(9-10)14(3)8-4-5-13(15)16/h4-7,9H,8H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid?
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N,2,5-trimethylanilino)but-2-enoic acid is sourced from PubChem (CID 115236953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).