2-[(4-methylphenyl)methylamino]benzoic Acid
PubChem CID: 11425005
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| Compound Synonyms | Onosmin A, 2-[(4-methylphenyl)methylamino]benzoic Acid, 2-[(4-methylbenzyl)amino]benzoic acid, CHEBI:66821, DTXSID901253863, 57397-80-5, 2-[[(4-Methylphenyl)methyl]amino]benzoic acid, Q27135454 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(4-methylphenyl)methylamino]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPMVUVDNDHOFH-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.372 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.152 |
| Compound Name | 2-[(4-methylphenyl)methylamino]benzoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 241.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 241.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.664981733333333 |
| Inchi | InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18) |
| Smiles | CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all