V40
Summary
Name: | (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol |
Formula: | C12 H24 N2 O |
Formal charge: | 0 |
Formula weight: | 212.332 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol |
OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[[(1~{R},2~{R})-2-(aminomethyl)cyclohexyl]methyl]pyrrolidin-2-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NCC1CCCCC1CN1CCCC1O |
InChI | InChI | 1.06 | InChI=1S/C12H24N2O/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15/h10-12,15H,1-9,13H2/t10-,11-,12-/m0/s1 |
InChIKey | InChI | 1.06 | ITLMVPHXKPDLDM-SRVKXCTJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H]1CCCC[C@H]1CN2CCC[C@@H]2O |
SMILES | CACTVS | 3.385 | NC[CH]1CCCC[CH]1CN2CCC[CH]2O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC[C@H]([C@@H](C1)CN)CN2CCC[C@@H]2O |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CCC(C(C1)CN)CN2CCCC2O |