Chemical : (1R,2R)-1-(3-Methoxyphenyl)-2-{[(~2~H_3_)methylamino]methyl}cyclohexan-1-ol--hydrogen chloride (1/1)
Casrn : 1261398-09-7 |
MolName : (1R,2R)-1-(3-Methoxyphenyl)-2-{[(~2~H_3_)methylamino]methyl}cyclohexan-1-ol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C15H20NO2D3 |
Smiles : [2H]C([2H])([2H])NC[C@@H](CCCC1)[C@]1(c1cccc(OC)c1)O.Cl |
InChI : InChI=1S/C15H23NO2.ClH/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2;/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3;1H/t13-,15+;/m1./s1/i1D3; |
InChIK : NOZLWRHUQJHIRG-UOYBXXRGSA-N |
CanonicalSyTyLFy : f5030bf4438d35c7 |
TotalMolweight : 288.832 |
Molweight : 252.371 |
MonoisotopicMass : 252.191404 |
CLogP : 2.0103 |
CLogS : -2.544 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 203.8 |
Relative PSA : 0.16958 |
PolarSurfaceArea : 41.49 |
Druglikeness : -3.0205 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.52381 |
Molecula Flexibility : 0.46551 |
Molecular Complexity : 0.79548 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 6 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
2 Click to Load Molecule - (1R,2R)-1-(3-Methoxyphenyl)-2-{[(~2~H_3_)methylamino]methyl}cyclohexan-1-ol--hydrogen chloride (1/1)
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