Chemical : (2S)-3,3-Dimethyl-1,1-diphenylbutan-2-amine
Casrn : 352535-91-2 |
MolName : (2S)-3,3-Dimethyl-1,1-diphenylbutan-2-amine |
MolecularFormula : C18H23N |
Smiles : CC(C)(C)[C@H](C(c1ccccc1)c1ccccc1)N |
InChI : InChI=1S/C18H23N/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,19H2,1-3H3/t17-/m0/s1 |
InChIK : ZZRLMXUCFVPFGS-KRWDZBQOSA-N |
CanonicalSyTyLFy : 8f052a6b04097ea |
TotalMolweight : 253.388 |
Molweight : 253.388 |
MonoisotopicMass : 253.183049 |
CLogP : 4.22 |
CLogS : -3.822 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 213.73 |
Relative PSA : 0.071445 |
PolarSurfaceArea : 26.02 |
Druglikeness : -10.111 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.57424 |
Molecular Complexity : 0.58006 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |