3-(3,4-Dimethoxyphenyl)-1-propanol
PubChem CID: 77528
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| Compound Synonyms | 3-(3,4-Dimethoxyphenyl)-1-propanol, 3929-47-3, 3-(3,4-dimethoxyphenyl)propan-1-ol, 3,4-Dimethoxybenzenepropanol, Benzenepropanol, 3,4-dimethoxy-, 3-(3,4-Dimethoxyphenyl)propanol, 327PD521ZL, UNII-327PD521ZL, EINECS 223-499-9, SCHEMBL81112, 3-VERATRYL-1-PROPANOL, CHEMBL2088633, DTXSID20192532, MFCD00002951, AKOS005217780, 3-(3,4dimethoxy-phenyl)-propan-1-ol, 1-Propanol, 3-(3,4-dimethoxyphenyl), 3-(3,4-dimethoxy-phenyl)-propan-1-ol, BS-52041, 3-(3,4-Dimethoxyphenyl)-1-propanol, 99%, CS-0317898, NS00030562, 3-(3,4-DIMETHOXYPHENYL)PROPYL ALCOHOL, E84029, 1-PROPANOL, 3-(3,4-DIMETHOXYPHENYL)-, Q27256154 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCCcccccc6)OC)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZISWRXJZUKDIOO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.954 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.443 |
| Synonyms | 3-(3,4-dimethoxyphenyl)-1-propanol |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC |
| Compound Name | 3-(3,4-Dimethoxyphenyl)-1-propanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| 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 | -1.913268057142857 |
| Inchi | InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CCCO)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095