Chemical : (2,4-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1)
Casrn : 101491-60-5 |
MolName : (2,4-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C16H26N2O2 |
Smiles : CCN(CC)CC/N=C(\O)/OCc1c(C)cc(C)cc1.Cl |
InChI : InChI=1S/C16H26N2O2.ClH/c1-5-18(6-2)10-9-17-16(19)20-12-15-8-7-13(3)11-14(15)4;/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,17,19);1H |
InChIK : XKLCCPGOXRHFJN-UHFFFAOYSA-N |
CanonicalSyTyLFy : a6cb39ca19c9623c |
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 : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.5626 |
Molecular Complexity : 0.59634 |
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 |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
2 Click to Load Molecule - (2,4-Dimethylphenyl)methyl hydrogen [2-(diethylamino)ethyl]carbonimidate--hydrogen chloride (1/1)
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