ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate

C15H23NO3 — CID 81413023

IUPACethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(C)(CC)CO
InChIInChI=1S/C15H23NO3/c1-4-15(3,11-17)10-16-13-9-7-6-8-12(13)14(18)19-5-2/h6-9,16-17H,4-5,10-11H2,1-3H3
InChIKeyBMPRNRWZCURXQG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate

ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate (PubChem CID 81413023) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
PubChem CID81413023
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(C)(CC)CO
InChIInChI=1S/C15H23NO3/c1-4-15(3,11-17)10-16-13-9-7-6-8-12(13)14(18)19-5-2/h6-9,16-17H,4-5,10-11H2,1-3H3
InChIKeyBMPRNRWZCURXQG-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(propylamino)benzoate
CID 15662762
methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]benzoate
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CID 43217386
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 65333022
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate (CID 81413023) is ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate is CCOC(=O)c1ccccc1NCC(C)(CC)CO.
What is the InChIKey of ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The InChIKey is BMPRNRWZCURXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-15(3,11-17)10-16-13-9-7-6-8-12(13)14(18)19-5-2/h6-9,16-17H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate has a molecular weight of 265.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate is sourced from PubChem (CID 81413023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).