Chemical : (2E)-3-Chloro-N-ethyl-3-methylbutan-2-imine
Casrn : 87207-61-2 |
MolName : (2E)-3-Chloro-N-ethyl-3-methylbutan-2-imine |
MolecularFormula : C7H14NCl |
Smiles : CC/N=C(\C)/C(C)(C)Cl |
InChI : InChI=1S/C7H14ClN/c1-5-9-6(2)7(3,4)8/h5H2,1-4H3 |
InChIK : KEPMNYCWPSXVKN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 786d6c6d37071074 |
TotalMolweight : 147.648 |
Molweight : 147.648 |
MonoisotopicMass : 147.081476 |
CLogP : 1.9327 |
CLogS : -2.041 |
H Acceptors : 1 |
TotalSurfaceArea : 125.1 |
Relative PSA : 0.092006 |
PolarSurfaceArea : 12.36 |
Druglikeness : -3.7117 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.65445 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |