4-(1-Hydroxy-2-{[1-(phenylsulfanyl)propan-2-yl]amino}propyl)phenol--hydrogen chloride (1/1)
CAS Number: 34920-63-3
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CC(CSc1ccccc1)NC(C)C(c(cc1)ccc1O)O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C18H23NO2S
Molecular Weight
317.452
Drug-likeness
3.5468
CAS
34920-63-3
InChI key
GERKTRYHBKQUNN-UHFFFAOYSA-N
SMILES
CC(CSc1ccccc1)NC(C)C(c(cc1)ccc1O)O.Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 34920-63-3 |
| Molecule Name | 4-(1-Hydroxy-2-{[1-(phenylsulfanyl)propan-2-yl]amino}propyl)phenol--hydrogen chloride (1/1) |
| Molecular Formula | HCl.C18H23NO2S |
| SMILES | CC(CSc1ccccc1)NC(C)C(c(cc1)ccc1O)O.Cl |
| InChI | InChI=1S/C18H23NO2S.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H |
| InChI Key | GERKTRYHBKQUNN-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 12a3eb178c5a2fea |
| TotalMolweight | 353.913 |
| Molecular Weight | 317.452 |
| MonoisotopicMass | 317.144949 |
| CLogP | 2.8118 |
| CLogS | -3.528 |
| H Acceptors | 3 |
| H Donors | 3 |
| TotalSurfaceArea | 250.45 |
| Relative PSA | 0.2202 |
| PolarSurfaceArea | 77.79 |
| Drug-likeness | 3.5468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Shape Index | 0.68182 |
| Molecula Flexibility | 0.65521 |
| Molecular Complexity | 0.63297 |
| Fragments | 2 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |