Chemical : (1R)-8,9-Dichloro-1,3-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Casrn : 824430-82-2 |
MolName : (1R)-8,9-Dichloro-1,3-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine |
MolecularFormula : C12H15NCl2 |
Smiles : C[C@@H](CN(C)CC1)c2c1ccc(Cl)c2Cl |
InChI : InChI=1S/C12H15Cl2N/c1-8-7-15(2)6-5-9-3-4-10(13)12(14)11(8)9/h3-4,8H,5-7H2,1-2H3/t8-/m0/s1 |
InChIK : APEKSNHUILZZDC-QMMMGPOBSA-N |
CanonicalSyTyLFy : d95a8cc312be909b |
TotalMolweight : 244.164 |
Molweight : 244.164 |
MonoisotopicMass : 243.058153 |
CLogP : 3.9948 |
CLogS : -3.431 |
H Acceptors : 1 |
TotalSurfaceArea : 179.2 |
Relative PSA : 0.01981 |
PolarSurfaceArea : 3.24 |
Druglikeness : 5.3165 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.12409 |
Molecular Complexity : 0.7679 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
2 Click to Load Molecule - (1R)-8,9-Dichloro-1,3-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
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