JI1
Summary
| Name: | 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol |
| Synonyms: | (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol |
| Formula: | C13 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 250.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol |
| OpenEye OEToolkits | 1.5.0 | 3-[[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n1c(N)cccc1CC2CNCC2NCCCO |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1 |
| SMILES | CACTVS | 3.341 | Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(nc(c1)N)CC2CNCC2NCCCO |
| InChI | InChI | 1.03 | InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | SJAGNBCHAAJNEQ-CMPLNLGQSA-N |
