Chemical : (2,5-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1)
Casrn : 101491-61-6 |
MolName : (2,5-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C16H26N2O2 |
Smiles : CCN(CC)CC/N=C(\O)/OCc1c(C)ccc(C)c1.Cl |
InChI : InChI=1S/C16H26N2O2.ClH/c1-5-18(6-2)10-9-17-16(19)20-12-15-11-13(3)7-8-14(15)4;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,17,19);1H |
InChIK : KHNAZGKCNTYISY-UHFFFAOYSA-N |
CanonicalSyTyLFy : e77cd26629eff5a1 |
TotalMolweight : 314.855 |
Molweight : 278.394 |
MonoisotopicMass : 278.199428 |
CLogP : 2.6488 |
CLogS : -2.864 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 240.72 |
Relative PSA : 0.15852 |
PolarSurfaceArea : 45.06 |
Druglikeness : 6.2018 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.5626 |
Molecular Complexity : 0.61292 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
2 Click to Load Molecule - (2,5-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1)
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