Chemical : (1-ethylpyrrolidin-3-yl) N-(2-chloro-5-methylphenyl)carbamate
Casrn : 63716-29-0 |
MolName : (1-ethylpyrrolidin-3-yl) N-(2-chloro-5-methylphenyl)carbamate |
MolecularFormula : C14H19N2O2Cl |
Smiles : CCN(CC1)CC1OC(Nc(cc(C)cc1)c1Cl)=O |
InChI : InChI=1S/C14H19ClN2O2/c1-3-17-7-6-11(9-17)19-14(18)16-13-8-10(2)4-5-12(13)15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,16,18)/t11-/m0/s1 |
InChIK : GUUQRTQBGHEJFZ-NSHDSACASA-N |
CanonicalSyTyLFy : a7e2c5a98538fceb |
TotalMolweight : 282.77 |
Molweight : 282.77 |
MonoisotopicMass : 282.113505 |
CLogP : 3.0818 |
CLogS : -3.57 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 216.75 |
Relative PSA : 0.17555 |
PolarSurfaceArea : 41.57 |
Druglikeness : -3.6113 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.32441 |
Molecular Complexity : 0.68861 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |