methyl 3-(4-bromo-3,5-dimethylanilino)propanoate

C12H16BrNO2 — CID 107573522

IUPACmethyl 3-(4-bromo-3,5-dimethylanilino)propanoate
SMILESCOC(=O)CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-8-6-10(7-9(2)12(8)13)14-5-4-11(15)16-3/h6-7,14H,4-5H2,1-3H3
InChIKeyXIGFKLREASTWNX-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-(4-bromo-3,5-dimethylanilino)propanoate

methyl 3-(4-bromo-3,5-dimethylanilino)propanoate (PubChem CID 107573522) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 3-(4-bromo-3,5-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3,5-dimethylanilino)propanoate
PubChem CID107573522
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 3-(4-bromo-3,5-dimethylanilino)propanoate
SMILESCOC(=O)CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-8-6-10(7-9(2)12(8)13)14-5-4-11(15)16-3/h6-7,14H,4-5H2,1-3H3
InChIKeyXIGFKLREASTWNX-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3,5-dimethylanilino)propanoate?
The IUPAC name of methyl 3-(4-bromo-3,5-dimethylanilino)propanoate (CID 107573522) is methyl 3-(4-bromo-3,5-dimethylanilino)propanoate.
What is the SMILES notation for methyl 3-(4-bromo-3,5-dimethylanilino)propanoate?
The canonical SMILES for methyl 3-(4-bromo-3,5-dimethylanilino)propanoate is COC(=O)CCNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of methyl 3-(4-bromo-3,5-dimethylanilino)propanoate?
The InChIKey is XIGFKLREASTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-6-10(7-9(2)12(8)13)14-5-4-11(15)16-3/h6-7,14H,4-5H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-3,5-dimethylanilino)propanoate?
methyl 3-(4-bromo-3,5-dimethylanilino)propanoate has a molecular weight of 286.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3,5-dimethylanilino)propanoate is sourced from PubChem (CID 107573522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).