2-Amino-1-phenylethanone
PubChem CID: 11952
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| Compound Synonyms | 2-Aminoacetophenone, Phenacylamine, 613-89-8, 2-Amino-1-phenylethanone, 2-Amino-1-phenylethan-1-one, 2-Aminoecetophenone, Ethanone, 2-amino-1-phenyl-, 2-amino-1-phenyl-ethanone, alpha-Aminoactophenone, alpha-Aminoacetophenone, alpha-Demethylcathinone, omega-Aminoacetophenone, ACETOPHENONE, 2-AMINO-, .omega.-Aminoacetophenone, 4M571C83H7, MLS002207080, 2-amino acetophenone, 2-amino-1-phenylethanone, hydrochloride, SMR001306710, EINECS 210-358-1, 1-Phenyl-2-aminoethanone, BRN 0507952, Phenomydrol, aminoacetophenone, Benzoylmethylamine, UNII-4M571C83H7, amino acetophenone, 2-oxophenethylamine, 2amino-acetophenone, 2-Amino-acetophenone, Spectrum_001806, Spectrum2_001993, Spectrum3_001033, Spectrum4_001167, Spectrum5_001836, 2-amino-1phenyl-ethanone, 2-oxo-2-phenylethanamine, 2-oxo-2-phenylethylamine, PHENACYLAMINE [MI], 2-amino-1 phenyl-ethanone, 2-AAP, 2-oxo-2-phenyl-ethyl-amine, SCHEMBL45515, 2-Amino-1-phenylethanone #, BSPBio_002845, KBioGR_001773, KBioSS_002299, 4-14-00-00114 (Beilstein Handbook Reference), SPBio_002205, CHEMBL128079, SCHEMBL9855165, .ALPHA.-AMINOACETOPHENONE, .ALPHA.-DEMETHYLCATHINONE, 2-Amino-1-phenylethanone, 9CI, BDBM96824, cid_2723597, KBio2_002297, KBio2_004865, KBio2_007433, KBio3_002065, DTXSID80210206, CHEBI:104022, (2-OXO-2-PHENYLETHYL)AMINE, BBL028098, STK684967, ACETOPHENONE, .ALPHA.-AMINO-, AKOS004114654, SDCCGMLS-0066907.P001, 2-amino-1-phenyl-ethanone, hydrochloride, 2-azanyl-1-phenyl-ethanone, hydrochloride, NCGC00178437-01, NCGC00178437-02, AC-22359, BP-21393, NS00034671, BRD-K61831307-003-02-1, Q27181279 |
|---|---|
| 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 | Phenylalanine-derived alkaloids |
| Deep Smiles | NCC=O)cccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Component of tortilla aroma and of other corn flour products. 2-Aminoacetophenone is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-1-phenylethanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEQOJEGTZCTHCF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 2-amino-1-Phenyl-ethanone, 2-Amino-1-phenylethan-1-one, 2-amino-1-phenylethanone, 2-Amino-1-phenylethanone, 9CI, Alpha-aminoacetophenone, Alpha-aminoactophenone, Alpha-demethylcathinone, Benzoylmethylamine, Ethanone, 2-amino-1-phenyl-, Omega-aminoacetophenone, Phenacylamine, Phenomydrol, 2-amino-1-Phenylethan-1-one, 2-amino-1-Phenylethanone, 2-amino-1-Phenylethanone, 9ci, alpha-Aminoacetophenone, alpha-Aminoactophenone, alpha-Demethylcathinone, Ortho-aminoacetophenone, 2-Aminoacetophenone hydrochloride, 2-Aminoacetophenone, O-Aminoacetophenone, 2-aminoacetophenone |
| Esol Class | Very soluble |
| Functional Groups | CN, cC(C)=O |
| Compound Name | 2-Amino-1-phenylethanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.16 |
| 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 | -1.5003292 |
| Inchi | InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 |
| Smiles | C1=CC=C(C=C1)C(=O)CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients