Chemical : (1E)-N-tert-Butyl-2-chloro-2-phenylpropan-1-imine
Casrn : 63364-37-4 |
MolName : (1E)-N-tert-Butyl-2-chloro-2-phenylpropan-1-imine |
MolecularFormula : C13H18NCl |
Smiles : CC(C)(C)/N=C/C(C)(c1ccccc1)Cl |
InChI : InChI=1S/C13H18ClN/c1-12(2,3)15-10-13(4,14)11-8-6-5-7-9-11/h5-10H,1-4H3/t13-/m0/s1 |
InChIK : VTPOYALUTYOMFW-ZDUSSCGKSA-N |
CanonicalSyTyLFy : ba304c2d3a3a4420 |
TotalMolweight : 223.746 |
Molweight : 223.746 |
MonoisotopicMass : 223.112776 |
CLogP : 3.1732 |
CLogS : -3.984 |
H Acceptors : 1 |
TotalSurfaceArea : 183.3 |
Relative PSA : 0.062793 |
PolarSurfaceArea : 12.36 |
Druglikeness : -3.7251 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : allyl/benzyl chloride; imine/hyd |
Shape Index : 0.6 |
Molecula Flexibility : 0.6491 |
Molecular Complexity : 0.53731 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |