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COCONUT Compound

Methyl 2-(methylamino)benzoate

CNP0130292.0 · C9H11NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl 2-(methylamino)benzoate
IUPAC Namemethyl 2-(methylamino)benzoate
COCONUT IDCNP0130292.0
CAS85-91-6
InChIKeyGVOWHGSUZUUUDR-UHFFFAOYSA-N
InChIInChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
SMILESCNC1=CC=CC=C1C(=O)OC

Properties

Molecular FormulaC9H11NO2
Molecular Weight165.19
Exact Mass165.07898
Log P (ALogP)1.51
TPSA38.33
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness-0.56

Classification

NP PathwayAlkaloids
NP SuperclassAnthranilic acid alkaloids
NP ClassAnthranillic acid derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (9)

  1. 10.1002/HLCA.19630460506
  2. 10.1002/JCCS.200400159
  3. 10.1007/BF00579167
  4. 10.1016/J.PHYTOCHEM.2009.07.031
  5. 10.1021/JF0402633
  6. 10.1021/JF051373S
  7. 10.1248/CPB.37.119
  8. 10.1248/cpb.37.119
  9. 10.3109/13880209.2015.1044618

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.