Chemical : (1E)-N-{2-[(E)-Benzylideneamino]ethyl}butan-1-imine
Casrn : 62730-85-2 |
MolName : (1E)-N-{2-[(E)-Benzylideneamino]ethyl}butan-1-imine |
MolecularFormula : C13H18N2 |
Smiles : CCC/C=N/CC/N=C/c1ccccc1 |
InChI : InChI=1S/C13H18N2/c1-2-3-9-14-10-11-15-12-13-7-5-4-6-8-13/h4-9,12H,2-3,10-11H2,1H3/b14-9?,15-12+ |
InChIK : VZTLDPVOJYMLGJ-VNYREOGYSA-N |
CanonicalSyTyLFy : f9d1415843c11e56 |
TotalMolweight : 202.3 |
Molweight : 202.3 |
MonoisotopicMass : 202.146998 |
CLogP : 2.4281 |
CLogS : -2.9 |
H Acceptors : 2 |
TotalSurfaceArea : 190.08 |
Relative PSA : 0.12111 |
PolarSurfaceArea : 24.72 |
Druglikeness : -0.62161 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.86667 |
Molecula Flexibility : 0.58002 |
Molecular Complexity : 0.38686 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |