49G
Summary
| Name: | N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine |
| Formula: | C13 H17 N3 |
| Formal charge: | 0 |
| Formula weight: | 215.294 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine |
| OpenEye OEToolkits | 1.9.2 | N-[(1-methylpyrazol-3-yl)methyl]-2-phenyl-ethanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(ccn1C)CNCCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3 |
| InChIKey | InChI | 1.03 | KFUQJDBRNAORPV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc(CNCCc2ccccc2)n1 |
| SMILES | CACTVS | 3.385 | Cn1ccc(CNCCc2ccccc2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1ccc(n1)CNCCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1ccc(n1)CNCCc2ccccc2 |
