Chemical : (2R,5R)-1-Benzyl-2,5-dimethylpyrrolidine
Casrn : 119008-53-6 |
MolName : (2R,5R)-1-Benzyl-2,5-dimethylpyrrolidine |
MolecularFormula : C13H19N |
Smiles : C[C@H]1N(Cc2ccccc2)[C@H](C)CC1 |
InChI : InChI=1S/C13H19N/c1-11-8-9-12(2)14(11)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1 |
InChIK : KKRNGUFZPFNIFS-VXGBXAGGSA-N |
CanonicalSyTyLFy : e2b4c73bc417f00b |
TotalMolweight : 189.301 |
Molweight : 189.301 |
MonoisotopicMass : 189.151749 |
CLogP : 2.7229 |
CLogS : -2.572 |
H Acceptors : 1 |
TotalSurfaceArea : 160.86 |
Relative PSA : 0.022069 |
PolarSurfaceArea : 3.24 |
Druglikeness : 1.0636 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.49705 |
Molecular Complexity : 0.54381 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |