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

C15H21NO3 — CID 116956328

IUPAC(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(C)c(OC)c(C)c1C
InChIInChI=1S/C15H21NO3/c1-9-8-12(10(2)11(3)15(9)19-5)13(16-4)6-7-14(17)18/h6-8,13,16H,1-5H3,(H,17,18)/b7-6+
InChIKeyXRSHHLGHOTVEMD-VOTSOKGWSA-N
MW263.34 g/mol
LogP2.52
Rot. Bonds5

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

(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956328) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956328
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(C)c(OC)c(C)c1C
InChIInChI=1S/C15H21NO3/c1-9-8-12(10(2)11(3)15(9)19-5)13(16-4)6-7-14(17)18/h6-8,13,16H,1-5H3,(H,17,18)/b7-6+
InChIKeyXRSHHLGHOTVEMD-VOTSOKGWSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.52
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-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956327
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956287
(4-methoxy-2,3,5-trimethylphenyl)-(methylamino)methanol
CID 116954672
(E)-4-(2,4-dimethoxy-6-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956367
1-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)-N-methylmethanamine
CID 116961496
(E)-4-(5-ethyl-2-methoxyphenyl)-4-(methylamino)but-2-enoic acid
CID 116956314
2-cyclopropyl-2-(4-methoxy-2,3,5-trimethylphenyl)acetic acid
CID 82480271
2-(4-methoxy-2,3,5-trimethylphenyl)-N',N'-dimethylpropanehydrazide
CID 116848105
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956328) is (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1cc(C)c(OC)c(C)c1C.
What is the InChIKey of (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is XRSHHLGHOTVEMD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-8-12(10(2)11(3)15(9)19-5)13(16-4)6-7-14(17)18/h6-8,13,16H,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).