Chemical : (1-Benzylpyrrolidin-3-yl)acetonitrile
Casrn : 55278-09-6 |
MolName : (1-Benzylpyrrolidin-3-yl)acetonitrile |
MolecularFormula : C13H16N2 |
Smiles : N#CCC1CN(Cc2ccccc2)CC1 |
InChI : InChI=1S/C13H16N2/c14-8-6-13-7-9-15(11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-7,9-11H2/t13-/m0/s1 |
InChIK : HYBXAXKMVJEWHM-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 87ca56022906c916 |
TotalMolweight : 200.284 |
Molweight : 200.284 |
MonoisotopicMass : 200.131348 |
CLogP : 2.0428 |
CLogS : -2.394 |
H Acceptors : 2 |
TotalSurfaceArea : 173.07 |
Relative PSA : 0.098862 |
PolarSurfaceArea : 27.03 |
Druglikeness : -3.9793 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.5075 |
Molecular Complexity : 0.57505 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |