Chemical : (1S,3R)-3-Hydroxy-N,N-dimethylcyclohexane-1-carboxamide
Casrn : 61471-22-5 |
MolName : (1S,3R)-3-Hydroxy-N,N-dimethylcyclohexane-1-carboxamide |
MolecularFormula : C9H17NO2 |
Smiles : CN(C)C([C@@H](CCC1)C[C@@H]1O)=O |
InChI : InChI=1S/C9H17NO2/c1-10(2)9(12)7-4-3-5-8(11)6-7/h7-8,11H,3-6H2,1-2H3/t7-,8+/m0/s1 |
InChIK : CTXIQWVXIYTPIQ-JGVFFNPUSA-N |
CanonicalSyTyLFy : 76af41ba3a7acf23 |
TotalMolweight : 171.239 |
Molweight : 171.239 |
MonoisotopicMass : 171.125929 |
CLogP : 0.4131 |
CLogS : -1.016 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 138.96 |
Relative PSA : 0.21366 |
PolarSurfaceArea : 40.54 |
Druglikeness : 0.93396 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.37908 |
Molecular Complexity : 0.61893 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |