Chemical : (2-Acetoxyethyl)(2-hydroxyethyl)laurylamine
Casrn : 56361-64-9 |
MolName : (2-Acetoxyethyl)(2-hydroxyethyl)laurylamine |
MolecularFormula : C18H37NO3 |
Smiles : CCCCCCCCCCCCN(CCO)CCOC(C)=O |
InChI : InChI=1S/C18H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-19(14-16-20)15-17-22-18(2)21/h20H,3-17H2,1-2H3 |
InChIK : SIJIZNCBGCEVFB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1747f85d1ec197de |
TotalMolweight : 315.496 |
Molweight : 315.496 |
MonoisotopicMass : 315.277344 |
CLogP : 4.2585 |
CLogS : -2.803 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 288.82 |
Relative PSA : 0.13742 |
PolarSurfaceArea : 49.77 |
Druglikeness : -14.403 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.81818 |
Molecula Flexibility : 0.64414 |
Molecular Complexity : 0.48104 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 17 |
Sp3Atoms : 20 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |