| IPAD-DB ID | S00187 |
| Name | N, N-dimethylaniline |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 1 N C 6 H 5 N ( C H 3 ) 2 |
| Molecular Weight | 121.18 g/mol |
| IUPAC Name | N, N-dimethylaniline |
| InChI | InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H, 1-2H3 |
| InChIKey | JLTDJTHDQAWBAV-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C1=CC=CC=C1 |
| PubChem CID | 949 |
| DrugBank Accession Number | - |
| CAS Registry Number | 121-69-7；86362-18-7 |
| Molecular Weight(Computed by SwissADME) | 121.18 |
| Hac(Computed by SwissADME) | 9 |
| Volume(Computed by ADMETlab 2.0) | 141.455 |
| Density(Computed by ADMETlab 2.0) | 0.856 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 1 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.855 |
| LogD(Computed by ADMETlab 2.0) | 2.489 |
| logP(Computed by ADMETlab 2.0) | 2.265 |
| TPSA(Computed by SwissADME) | 3.24 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.4 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |