methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate

C13H16BrNO2 — CID 103251384

IUPACmethyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-11(8-12(9)14)15-7-6-10(2)13(16)17-3/h4-6,8,15H,7H2,1-3H3/b10-6+
InChIKeyGEROPXIJXDQGGH-UXBLZVDNSA-N
MW298.18 g/mol
LogP3.29
Rot. Bonds4

About methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate

methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate (PubChem CID 103251384) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
PubChem CID103251384
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-11(8-12(9)14)15-7-6-10(2)13(16)17-3/h4-6,8,15H,7H2,1-3H3/b10-6+
InChIKeyGEROPXIJXDQGGH-UXBLZVDNSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate (CID 103251384) is methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccc(C)c(Br)c1.
What is the InChIKey of methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate?
The InChIKey is GEROPXIJXDQGGH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-5-11(8-12(9)14)15-7-6-10(2)13(16)17-3/h4-6,8,15H,7H2,1-3H3/b10-6+.
What are the key properties of methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate?
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103251384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).