VB3
Summary
| Name: | 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol |
| Formula: | C16 H25 N O |
| Formal charge: | 0 |
| Formula weight: | 247.376 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol |
| OpenEye OEToolkits | 2.0.7 | 2-[[[(2~{S})-1-cyclohexylpropan-2-yl]amino]methyl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(NCc1ccccc1O)CC2CCCCC2 |
| InChI | InChI | 1.03 | InChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | IRWBEPDMVHOCPD-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CC1CCCCC1)NCc2ccccc2O |
| SMILES | CACTVS | 3.385 | C[CH](CC1CCCCC1)NCc2ccccc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CC1CCCCC1)NCc2ccccc2O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC1CCCCC1)NCc2ccccc2O |
