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

C13H16BrNO2 — CID 103232319

IUPACmethyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO2/c1-9(13(16)17-3)6-7-15-12-5-4-11(14)8-10(12)2/h4-6,8,15H,7H2,1-3H3/b9-6+
InChIKeyDVVWCOCXEHPAPC-RMKNXTFCSA-N
MW298.18 g/mol
LogP3.29
Rot. Bonds4

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

methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate (PubChem CID 103232319) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
PubChem CID103232319
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO2/c1-9(13(16)17-3)6-7-15-12-5-4-11(14)8-10(12)2/h4-6,8,15H,7H2,1-3H3/b9-6+
InChIKeyDVVWCOCXEHPAPC-RMKNXTFCSA-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'}

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Related Compounds

methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate (CID 103232319) is methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccc(Br)cc1C.
What is the InChIKey of methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate?
The InChIKey is DVVWCOCXEHPAPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9(13(16)17-3)6-7-15-12-5-4-11(14)8-10(12)2/h4-6,8,15H,7H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate?
methyl (E)-4-(4-bromo-2-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-(4-bromo-2-methylanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103232319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).