4-Aminobenzaldehyde
PubChem CID: 11158
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Aminobenzaldehyde, 556-18-3, Benzaldehyde, 4-amino-, P-AMINOBENZALDEHYDE, p-Formylaniline, 4-Formylaniline, 28107-09-7, Benzaldehyde, p-amino-, 4-amino-benzaldehyde, EINECS 209-115-2, NSC 45163, BRN 1362885, CCRIS 8885, MFCD00038137, NSC-45163, 74Q1671TS1, AMINOBENZALDEHYDE, P-, CCRIS-8885, DTXSID3060299, 4-14-00-00048 (Beilstein Handbook Reference), p-Aminobenzaldehyd, NSC60117, 4-azanylbenzaldehyde, p-amino-benzaldehyde, para-aminobenzaldehyde, aniline, 4-formyl-, WLN: ZR DVH, SCHEMBL214899, Benzaldehyde, p-amino-(8CI), 4-Aminobenzaldehyde, AldrichCPR, CHEMBL1885510, DTXCID7041910, UNII-74Q1671TS1, VATYWCRQDJIRAI-UHFFFAOYSA-, CHEBI:190128, NSC45163, BBL013016, NSC-60117, STL163885, AKOS004902086, FA66542, FA71226, GS-3084, HY-W076836, NCGC00184183-01, NCGC00184183-02, NCGC00184183-03, P-aminobenzaldehyde, 4-Aminobenzaldehyde, SY003470, DB-006650, A0260, CS-0112994, NS00033354, EN300-85865, A830723, Q21099246, F8883-5867, InChI=1/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2, 209-115-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | O=Ccccccc6))N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | P-aminobenzaldehyde belongs to benzoyl derivatives class of compounds. Those are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). P-aminobenzaldehyde is slightly soluble (in water) and a strong basic compound (based on its pKa). P-aminobenzaldehyde can be found in a number of food items such as pepper (c. annuum), yellow bell pepper, orange bell pepper, and green bell pepper, which makes P-aminobenzaldehyde a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P84022 |
| Iupac Name | 4-aminobenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H7NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VATYWCRQDJIRAI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.508 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.623 |
| Synonyms | p-aminobenzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cN |
| Compound Name | 4-Aminobenzaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 121.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 121.14 |
| 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 |
| Esol | -1.5160951333333332 |
| Inchi | InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2 |
| Smiles | C1=CC(=CC=C1C=O)N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all