2-(Methoxymethyl)aniline
PubChem CID: 12334306
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| Compound Synonyms | 2-(methoxymethyl)aniline, 62723-78-8, DTXSID30491023, MFCD09811778, 2-methoxymethylaniline, Benzenamine, methoxymethyl-, o-methoxymethylaniline, SCHEMBL1720477, DTXCID00441833, ZHERWZMAGGWSIX-UHFFFAOYSA-N, MCA72378, AKOS000159241, BS-13226, SY175179, EN300-41039, G41901, 815-868-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COCcccccc6N |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.3 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methoxymethyl)aniline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H11NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHERWZMAGGWSIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.853 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.705 |
| Synonyms | 2-amino-benzyl-alcohol-o-methyl-ether |
| Esol Class | Very soluble |
| Functional Groups | COC, cN |
| Compound Name | 2-(Methoxymethyl)aniline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 137.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 137.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 137.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9647283999999998 |
| Inchi | InChI=1S/C8H11NO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3 |
| Smiles | COCC1=CC=CC=C1N |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Justicia Gendarussa (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salacia Macrosperma (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all