Chemical : (2R,6R)-2-(4-Ethoxybutyl)-6-methylpiperidine
Casrn : 6480-38-2 |
MolName : (2R,6R)-2-(4-Ethoxybutyl)-6-methylpiperidine |
MolecularFormula : C12H25NO |
Smiles : CCOCCCC[C@@H]1N[C@H](C)CCC1 |
InChI : InChI=1S/C12H25NO/c1-3-14-10-5-4-8-12-9-6-7-11(2)13-12/h11-13H,3-10H2,1-2H3/t11-,12+/m1/s1 |
InChIK : BSGUPWKQGFWXGS-NEPJUHHUSA-N |
CanonicalSyTyLFy : 50e354761ce2e313 |
TotalMolweight : 199.337 |
Molweight : 199.337 |
MonoisotopicMass : 199.193614 |
CLogP : 2.6646 |
CLogS : -2.612 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 181.06 |
Relative PSA : 0.11852 |
PolarSurfaceArea : 21.26 |
Druglikeness : -4.3802 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.51921 |
Molecular Complexity : 0.4995 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |