methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate

C15H23NO2 — CID 115233608

IUPACmethyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-10-7-8-13(12(3)11(10)2)16-9-15(4,5)14(17)18-6/h7-8,16H,9H2,1-6H3
InChIKeyKWEMUCBRVHOBGN-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.22
Rot. Bonds4

About methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate

methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate (PubChem CID 115233608) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
PubChem CID115233608
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(C)c(C)c1C
InChIInChI=1S/C15H23NO2/c1-10-7-8-13(12(3)11(10)2)16-9-15(4,5)14(17)18-6/h7-8,16H,9H2,1-6H3
InChIKeyKWEMUCBRVHOBGN-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate (CID 115233608) is methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate is COC(=O)C(C)(C)CNc1ccc(C)c(C)c1C.
What is the InChIKey of methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate?
The InChIKey is KWEMUCBRVHOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-7-8-13(12(3)11(10)2)16-9-15(4,5)14(17)18-6/h7-8,16H,9H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate?
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate has a molecular weight of 249.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate is sourced from PubChem (CID 115233608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).