Chemical : (1E)-1-(3,4-Dimethylphenyl)-N-phenylethan-1-imine
Casrn : 919768-69-7 |
MolName : (1E)-1-(3,4-Dimethylphenyl)-N-phenylethan-1-imine |
MolecularFormula : C16H17N |
Smiles : C/C(/c1cc(C)c(C)cc1)=N\c1ccccc1 |
InChI : InChI=1S/C16H17N/c1-12-9-10-15(11-13(12)2)14(3)17-16-7-5-4-6-8-16/h4-11H,1-3H3 |
InChIK : BBRKIWREBVHSMK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 68ca8e9f349f3a47 |
TotalMolweight : 223.318 |
Molweight : 223.318 |
MonoisotopicMass : 223.136099 |
CLogP : 3.6591 |
CLogS : -4.206 |
H Acceptors : 1 |
TotalSurfaceArea : 192.77 |
Relative PSA : 0.059708 |
PolarSurfaceArea : 12.36 |
Druglikeness : -0.91106 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.4552 |
Molecular Complexity : 0.62778 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |