2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate

C13H16BrNO2 — CID 139715325

IUPAC2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-10(2)13(16)17-9-8-15(3)12-6-4-11(14)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyFZDFPCATEXHFFR-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate

2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate (PubChem CID 139715325) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate
PubChem CID139715325
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-10(2)13(16)17-9-8-15(3)12-6-4-11(14)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyFZDFPCATEXHFFR-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
CID 5412185
2-Propenoic acid, 2-methyl-, 2-(ethylphenylamino)ethyl ester
CID 12260340
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Diethyl 2-((4-bromophenylamino)methylene)malonate
CID 1591151
ethyl (2Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
CID 3095839
Fumaric acid, (p-bromoanilino)-, diethyl ester
CID 21160908
2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one
CID 11616145
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
2-Methacryloyloxyethylphenylurethane
CID 22149501
2-(4-fluoro-N-methylanilino)ethyl 2-methylprop-2-enoate
CID 139715321
[4-(4-Bromo-3-fluorophenyl)morpholin-3-ylidene]methanone
CID 150381308
[4-(4-Bromo-2-fluorophenyl)morpholin-3-ylidene]methanone
CID 152565163

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate (CID 139715325) is 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate?
The InChIKey is FZDFPCATEXHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(2)13(16)17-9-8-15(3)12-6-4-11(14)5-7-12/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate?
2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139715325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).