Chemical : (1E)-1-[1-(Chloromethyl)cyclohexyl]-N-phenylethan-1-imine
Casrn : 115437-06-4 |
MolName : (1E)-1-[1-(Chloromethyl)cyclohexyl]-N-phenylethan-1-imine |
MolecularFormula : C15H20NCl |
Smiles : C/C(/C1(CCl)CCCCC1)=N\c1ccccc1 |
InChI : InChI=1S/C15H20ClN/c1-13(17-14-8-4-2-5-9-14)15(12-16)10-6-3-7-11-15/h2,4-5,8-9H,3,6-7,10-12H2,1H3 |
InChIK : DEKAAPCYSKALMY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 263787750af72f63 |
TotalMolweight : 249.784 |
Molweight : 249.784 |
MonoisotopicMass : 249.128426 |
CLogP : 3.724 |
CLogS : -4.028 |
H Acceptors : 1 |
TotalSurfaceArea : 203.38 |
Relative PSA : 0.056594 |
PolarSurfaceArea : 12.36 |
Druglikeness : -4.8475 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.50798 |
Molecular Complexity : 0.62421 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |