Chemical : (1E)-N-(Anthracen-2-yl)-2-methylpropan-1-imine
Casrn : 61185-84-0 |
MolName : (1E)-N-(Anthracen-2-yl)-2-methylpropan-1-imine |
MolecularFormula : C18H17N |
Smiles : CC(C)/C=N/c1cc2cc3ccccc3cc2cc1 |
InChI : InChI=1S/C18H17N/c1-13(2)12-19-18-8-7-16-9-14-5-3-4-6-15(14)10-17(16)11-18/h3-13H,1-2H3 |
InChIK : YXUVKRNTHAPTLS-UHFFFAOYSA-N |
CanonicalSyTyLFy : a748797c1a65f3d8 |
TotalMolweight : 247.34 |
Molweight : 247.34 |
MonoisotopicMass : 247.136099 |
CLogP : 4.3402 |
CLogS : -5.552 |
H Acceptors : 1 |
TotalSurfaceArea : 204.24 |
Relative PSA : 0.056355 |
PolarSurfaceArea : 12.36 |
Druglikeness : -0.79034 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.63158 |
Molecula Flexibility : 0.28612 |
Molecular Complexity : 0.71389 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |