Chemical : (1S,4S)-N,N-Diethyl-4-methoxycyclohex-2-en-1-amine
Casrn : 86886-02-4 |
MolName : (1S,4S)-N,N-Diethyl-4-methoxycyclohex-2-en-1-amine |
MolecularFormula : C11H21NO |
Smiles : CCN(CC)[C@@H](CC1)C=C[C@H]1OC |
InChI : InChI=1S/C11H21NO/c1-4-12(5-2)10-6-8-11(13-3)9-7-10/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m0/s1 |
InChIK : IODKKMISAPRBGU-WDEREUQCSA-N |
CanonicalSyTyLFy : bdfdbbed3bd0e404 |
TotalMolweight : 183.294 |
Molweight : 183.294 |
MonoisotopicMass : 183.162314 |
CLogP : 1.5331 |
CLogS : -1.482 |
H Acceptors : 2 |
TotalSurfaceArea : 163.62 |
Relative PSA : 0.082814 |
PolarSurfaceArea : 12.47 |
Druglikeness : 1.6771 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.56704 |
Molecular Complexity : 0.6307 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |