Chemical : (2,6-Dimethylphenyl)methyl hydrogen [2-(pyrrolidin-1-yl)ethyl]carbonimidate--hydrogen chloride (1/1)
Casrn : 100836-75-7 |
MolName : (2,6-Dimethylphenyl)methyl hydrogen [2-(pyrrolidin-1-yl)ethyl]carbonimidate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C16H24N2O2 |
Smiles : Cc1cccc(C)c1CO/C(/O)=N/CCN1CCCC1.Cl |
InChI : InChI=1S/C16H24N2O2.ClH/c1-13-6-5-7-14(2)15(13)12-20-16(19)17-8-11-18-9-3-4-10-18;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H |
InChIK : WPJMLKQEFRMDGM-UHFFFAOYSA-N |
CanonicalSyTyLFy : c0aa0663c7feb37b |
TotalMolweight : 312.84 |
Molweight : 276.379 |
MonoisotopicMass : 276.183778 |
CLogP : 2.6272 |
CLogS : -2.95 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 230.22 |
Relative PSA : 0.16575 |
PolarSurfaceArea : 45.06 |
Druglikeness : 3.0912 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.47972 |
Molecular Complexity : 0.58491 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
2 Click to Load Molecule - (2,6-Dimethylphenyl)methyl hydrogen [2-(pyrrolidin-1-yl)ethyl]carbonimidate--hydrogen chloride (1/1)
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