Chemical : (2S)-4-Methyl-2-{[2-(undecylamino)ethyl]amino}pentan-1-ol
Casrn : 627525-11-5 |
MolName : (2S)-4-Methyl-2-{[2-(undecylamino)ethyl]amino}pentan-1-ol |
MolecularFormula : C19H42N2O |
Smiles : CCCCCCCCCCCNCCN[C@@H](CC(C)C)CO |
InChI : InChI=1S/C19H42N2O/c1-4-5-6-7-8-9-10-11-12-13-20-14-15-21-19(17-22)16-18(2)3/h18-22H,4-17H2,1-3H3/t19-/m0/s1 |
InChIK : WMHVYNGLLGOTHC-IBGZPJMESA-N |
CanonicalSyTyLFy : 9f1497124570fe7e |
TotalMolweight : 314.555 |
Molweight : 314.555 |
MonoisotopicMass : 314.329713 |
CLogP : 4.4931 |
CLogS : -3.555 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 297.19 |
Relative PSA : 0.1212 |
PolarSurfaceArea : 44.29 |
Druglikeness : -18.592 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.86364 |
Molecula Flexibility : 0.64969 |
Molecular Complexity : 0.44793 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 17 |
Sp3Atoms : 22 |
Symmetricatoms : 1 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |