2,4-Diaminophenol
PubChem CID: 7266
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| Compound Synonyms | 2,4-DIAMINOPHENOL, 95-86-3, Phenol, 2,4-diamino-, UNII-H691WBT7OS, NSC 5727, EINECS 202-459-4, H691WBT7OS, BRN 0508475, DTXSID7043748, 2,4-DIAMINOPHENOL [MI], 4-13-00-01425 (Beilstein Handbook Reference), NSC-5727, 4-HYDROXY-1,3-BENZENEDIAMINE, NSC5727, MFCD00025290, 3-amino-4-hydroxyaniline, 2 pound not4-Diaminophenol, SCHEMBL27284, aniline, 3-amino-4-hydroxy-, CHEMBL2924225, DTXCID5023748, XIWMTQIUUWJNRP-UHFFFAOYSA-, DTXSID201015761, 2,4-DIAMINOPHENOL [INCI], STL264251, AKOS015891107, DS-2112, SB75530, NCGC00249006-01, PD118977, DB-226824, NS00009579, EN300-35023, Q3297000, InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2, 202-459-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | Ncccccc6)N))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Diaminopropane, also known as 2,4-diaminophenol hydrochloride or amidol, is a member of the class of compounds known as aniline and substituted anilines. Aniline and substituted anilines are organic compounds containing an aminobenzene moiety. Diaminopropane is soluble (in water) and a very weakly acidic compound (based on its pKa). Diaminopropane can be found in barley, common wheat, corn, and oat, which makes diaminopropane a potential biomarker for the consumption of these food products. Diaminopropane may refer to either of two isomeric chemical compounds: 1,2-Diaminopropane 1,3-Diaminopropane . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Aniline and substituted anilines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-diaminophenol |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Aniline and substituted anilines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8N2O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XIWMTQIUUWJNRP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4-Diaminophenol dihydrochloride, 2,4-Diaminophenol hydrochloride, Amidol, 2,4-diaminophenol, diaminopropane |
| Esol Class | Very soluble |
| Functional Groups | cN, cO |
| Compound Name | 2,4-Diaminophenol |
| Kingdom | Organic compounds |
| Exact Mass | 124.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.064 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 124.14 |
| 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 |
| Inchi | InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2 |
| Smiles | C1=CC(=C(C=C1N)N)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aniline and substituted anilines |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all