methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate

C15H23NO3 — CID 176845562

IUPACmethyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCCNCC(C)C)c1
InChIInChI=1S/C15H23NO3/c1-12(2)10-16-7-8-19-11-13-5-4-6-14(9-13)15(17)18-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3
InChIKeyXDGUIHSYNDIWFD-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.24
Rot. Bonds8

About methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate

methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate (PubChem CID 176845562) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
PubChem CID176845562
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
SMILESCOC(=O)c1cccc(COCCNCC(C)C)c1
InChIInChI=1S/C15H23NO3/c1-12(2)10-16-7-8-19-11-13-5-4-6-14(9-13)15(17)18-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3
InChIKeyXDGUIHSYNDIWFD-UHFFFAOYSA-N
XLogP2.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
CID 82353102
2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
CID 14995040
methyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate;methyl 4-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate
CID 159680615
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(2-piperidin-2-ylethoxymethyl)benzoate
CID 82353189
methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate?
The IUPAC name of methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate (CID 176845562) is methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate?
The canonical SMILES for methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate is COC(=O)c1cccc(COCCNCC(C)C)c1.
What is the InChIKey of methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate?
The InChIKey is XDGUIHSYNDIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(2)10-16-7-8-19-11-13-5-4-6-14(9-13)15(17)18-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate?
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate has a molecular weight of 265.35 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate is sourced from PubChem (CID 176845562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).