(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid

C14H19NO3 — CID 116956327

IUPAC(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(C)cc(C)c1OC
InChIInChI=1S/C14H19NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15-3)5-6-13(16)17/h5-8,12,15H,1-4H3,(H,16,17)/b6-5+
InChIKeyMVBRGCFHKPDMNX-AATRIKPKSA-N
MW249.31 g/mol
LogP2.21
Rot. Bonds5

About (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956327) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956327
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(C)cc(C)c1OC
InChIInChI=1S/C14H19NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15-3)5-6-13(16)17/h5-8,12,15H,1-4H3,(H,16,17)/b6-5+
InChIKeyMVBRGCFHKPDMNX-AATRIKPKSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956328
(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956287
(E)-4-(2,4-dimethoxy-6-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956367
methyl 3-(2-methoxy-3,5-dimethylphenyl)-3-(methylamino)propanoate
CID 116955429
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
1-hydrazinyl-1-(2-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 116961759
3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938050
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
1-(2-methoxy-3,5-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948093
(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177212

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956327) is (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1cc(C)cc(C)c1OC.
What is the InChIKey of (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is MVBRGCFHKPDMNX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15-3)5-6-13(16)17/h5-8,12,15H,1-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).