Chemical : (2E)-1,3-Di-tert-butyl-N-methylaziridin-2-imine
Casrn : 27270-94-6 |
MolName : (2E)-1,3-Di-tert-butyl-N-methylaziridin-2-imine |
MolecularFormula : C11H22N2 |
Smiles : CC(C)(C)C1N(C(C)(C)C)/C1=N/C |
InChI : InChI=1S/C11H22N2/c1-10(2,3)8-9(12-7)13(8)11(4,5)6/h8H,1-7H3/b12-9+/t8-,13?/m0/s1 |
InChIK : PLTXXEYRQLBGQD-ZIFYOWRJSA-N |
CanonicalSyTyLFy : 5f043227d471e448 |
TotalMolweight : 182.31 |
Molweight : 182.31 |
MonoisotopicMass : 182.178298 |
CLogP : 2.241 |
CLogS : -1.763 |
H Acceptors : 2 |
TotalSurfaceArea : 150.41 |
Relative PSA : 0.086829 |
PolarSurfaceArea : 15.37 |
Druglikeness : -1.8709 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.46154 |
Molecula Flexibility : 0.59884 |
Molecular Complexity : 0.65854 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |