Phenethyl anthranilate
PubChem CID: 8615
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| Compound Synonyms | PHENETHYL ANTHRANILATE, 2-Phenylethyl 2-aminobenzoate, 133-18-6, Phenylethyl anthranilate, 2-Phenylethyl anthranilate, Benzylcarbinyl anthranilate, Benzoic acid, 2-amino-, 2-phenylethyl ester, Anthranilic acid, phenethyl ester, 2-Phenylethyl o-aminobenzoate, 2-Phenylethyl-o-aminobenzoate, beta-Phenethyl-o-aminobenzoate, FEMA No. 2859, beta-Phenylethyl anthranilate, beta-Phenethyl o-aminobenzoate, NSC 66441, CCRIS 4695, EINECS 205-098-0, UNII-8HBK71OD81, 8HBK71OD81, DTXSID5025861, .beta.-Phenethyl-o-aminobenzoate, AI3-36132, Anthranilic acid, phenylethyl ester, NSC-66441, MLS002693572, DTXCID305861, .beta.-Phenylethyl anthranilate, PHENETHYL ANTHRANILATE [FHFI], PHENYLETHYL ANTHRANILATE [FCC], CAS-133-18-6, SMR001307335, phenethyl 2-aminobenzoate, Benzyl carbinyl anthranilate, WLN: ZR BVO2R, beta -phenylethyl anthranilate, MLS002303059, SCHEMBL446803, BENZYLCARBINYL ANTRANILC, beta -phenethyl-O-aminobenzoate, CHEMBL1488668, .beta.-Phenethyl o-aminobenzoate, FEMA 2859, CHEBI:191913, HMS3039J07, NSC66441, Tox21_202175, Tox21_303500, AKOS010555379, ANTRANILIC ACID,PHENETHYL ESTER, Phenethyl anthranilate, >=98%, FCC, 2-PHENETHYL-ORTHO-AMINOBENZOATE, BETA-PHENETHYL-ORTHO-AMINOBENZOATE, NCGC00091901-01, NCGC00091901-02, NCGC00257318-01, NCGC00259724-01, DS-000794, NS00013109, Q27270507, 205-098-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | O=Ccccccc6N)))))))OCCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl 2-aminobenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H15NO2 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccccc1)c1ccccc1 |
| Inchi Key | PXWNBAGCFUDYBE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | &beta, -Phenethyl-o-aminobenzoate, &beta, -Phenylethyl anthranilate, 2-Phenylethyl 2-aminobenzoate, 2-Phenylethyl anthranilate, 2-Phenylethyl o-aminobenzoate, 2-Phenylethyl-o-aminobenzoate, Anthranilic acid, phenethyl ester, Anthranilic acid, phenylethyl ester, Benzoic acid, 2-amino-, 2-phenylethyl ester, Benzyl carbinyl anthranilate, Benzylcarbinyl anthranilate, beta -Phenethyl-O-aminobenzoate, beta -Phenylethyl anthranilate, beta-Phenethyl o-aminobenzoate, beta-Phenethyl-o-aminobenzoate, beta-Phenylethyl anthranilate, FEMA 2859, Phenethyl anthranilate, Phenylethyl anthranilate, 2-Phenylethyl 2-aminobenzoic acid, 2-Phenylethyl O-aminobenzoate, 2-Phenylethyl-O-aminobenzoate, beta-Phenethyl O-aminobenzoate, beta-Phenethyl-O-aminobenzoate, Phenethyl anthranilic acid, 2-phenyl ethyl anthranilate, 2-phenylethyl anthranilate, phenylethyl anthranilate, phenylethylanthranilate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cN |
| Compound Name | Phenethyl anthranilate |
| Kingdom | Organic compounds |
| Exact Mass | 241.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 241.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2 |
| Smiles | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1016 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1547 - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699200 - 4. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448