Chemical : (1,4-Dibenzyl-1,4-diazepan-6-yl)methanol
Casrn : 220364-89-6 |
MolName : (1,4-Dibenzyl-1,4-diazepan-6-yl)methanol |
MolecularFormula : C20H26N2O |
Smiles : OCC1CN(Cc2ccccc2)CCN(Cc2ccccc2)C1 |
InChI : InChI=1S/C20H26N2O/c23-17-20-15-21(13-18-7-3-1-4-8-18)11-12-22(16-20)14-19-9-5-2-6-10-19/h1-10,20,23H,11-17H2 |
InChIK : FAJPYLKQFGMWPX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8e118f065d623639 |
TotalMolweight : 310.439 |
Molweight : 310.439 |
MonoisotopicMass : 310.204513 |
CLogP : 2.4636 |
CLogS : -1.945 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 255.29 |
Relative PSA : 0.079126 |
PolarSurfaceArea : 26.71 |
Druglikeness : 2.8214 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.45929 |
Molecular Complexity : 0.64441 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 12 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |