8E4
Summary
| Name: | (3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol |
| Formula: | C16 H27 N O3 |
| Formal charge: | 0 |
| Formula weight: | 281.39 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-3-[[3-[(1~{R})-3-azanyl-1-oxidanyl-propyl]phenoxy]methyl]hexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(CCO)COc1cccc(c1)C(CCN)O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | UARCALHUUKLSEU-XJKSGUPXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC(CCO)COc1cccc(c1)C(CCN)O |
