methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate

C14H21NO3 — CID 13345241

IUPACmethyl 2-(2,6-dimethylanilino)-4-methoxybutanoate
SMILESCOCCC(Nc1c(C)cccc1C)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(2)13(10)15-12(8-9-17-3)14(16)18-4/h5-7,12,15H,8-9H2,1-4H3
InChIKeyISYQOQSOBBUEBL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds6

About methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate

methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate (PubChem CID 13345241) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethylanilino)-4-methoxybutanoate
PubChem CID13345241
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-(2,6-dimethylanilino)-4-methoxybutanoate
SMILESCOCCC(Nc1c(C)cccc1C)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-10-6-5-7-11(2)13(10)15-12(8-9-17-3)14(16)18-4/h5-7,12,15H,8-9H2,1-4H3
InChIKeyISYQOQSOBBUEBL-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate?
The IUPAC name of methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate (CID 13345241) is methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate.
What is the SMILES notation for methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate?
The canonical SMILES for methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate is COCCC(Nc1c(C)cccc1C)C(=O)OC.
What is the InChIKey of methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate?
The InChIKey is ISYQOQSOBBUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-5-7-11(2)13(10)15-12(8-9-17-3)14(16)18-4/h5-7,12,15H,8-9H2,1-4H3.
What are the key properties of methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate?
methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate has a molecular weight of 251.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate is sourced from PubChem (CID 13345241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).