methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate

C14H19NO2 — CID 103235708

IUPACmethyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,7-9,15H,6H2,1-4H3/b12-5+
InChIKeyHZVBOVGCSVDTPG-LFYBBSHMSA-N
MW233.31 g/mol
LogP2.83
Rot. Bonds4

About methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate

methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate (PubChem CID 103235708) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
PubChem CID103235708
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,7-9,15H,6H2,1-4H3/b12-5+
InChIKeyHZVBOVGCSVDTPG-LFYBBSHMSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
CID 103262053
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate (CID 103235708) is methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1cc(C)cc(C)c1.
What is the InChIKey of methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate?
The InChIKey is HZVBOVGCSVDTPG-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,7-9,15H,6H2,1-4H3/b12-5+.
What are the key properties of methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate?
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103235708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).