methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate

C14H17Br2NO2 — CID 103236809

IUPACmethyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
SMILESCCC(=CCNc1c(Br)cc(C)cc1Br)C(=O)OC
InChIInChI=1S/C14H17Br2NO2/c1-4-10(14(18)19-3)5-6-17-13-11(15)7-9(2)8-12(13)16/h5,7-8,17H,4,6H2,1-3H3
InChIKeyGUVNSRSVHDMIQN-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.44
Rot. Bonds5

About methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate

methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate (PubChem CID 103236809) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
PubChem CID103236809
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Namemethyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
SMILESCCC(=CCNc1c(Br)cc(C)cc1Br)C(=O)OC
InChIInChI=1S/C14H17Br2NO2/c1-4-10(14(18)19-3)5-6-17-13-11(15)7-9(2)8-12(13)16/h5,7-8,17H,4,6H2,1-3H3
InChIKeyGUVNSRSVHDMIQN-UHFFFAOYSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.44
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 (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
CID 103263662
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
butyl 2-(2,6-dibromo-4-methylanilino)acetate
CID 60823263
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
CID 83133070
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate (CID 103236809) is methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate is CCC(=CCNc1c(Br)cc(C)cc1Br)C(=O)OC.
What is the InChIKey of methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate?
The InChIKey is GUVNSRSVHDMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-4-10(14(18)19-3)5-6-17-13-11(15)7-9(2)8-12(13)16/h5,7-8,17H,4,6H2,1-3H3.
What are the key properties of methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate?
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate has a molecular weight of 391.10 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103236809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).