Chemical : (1R,2R)-2-(Benzyloxy)cyclohexanamine
Casrn : 216394-06-8 |
MolName : (1R,2R)-2-(Benzyloxy)cyclohexanamine |
MolecularFormula : C13H19NO |
Smiles : N[C@H](CCCC1)[C@@H]1OCc1ccccc1 |
InChI : InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m1/s1 |
InChIK : NTHNRYLIXJZHRZ-CHWSQXEVSA-N |
CanonicalSyTyLFy : c01a4ea78cef0236 |
TotalMolweight : 205.3 |
Molweight : 205.3 |
MonoisotopicMass : 205.146664 |
CLogP : 1.796 |
CLogS : -2.879 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 172.08 |
Relative PSA : 0.14685 |
PolarSurfaceArea : 35.25 |
Druglikeness : -9.3661 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.46804 |
Molecular Complexity : 0.5406 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |