Chemical : (1S)-2-Methyl-1-(4-methylphenyl)propan-1-amine--hydrogen chloride (1/1)
Casrn : 1213650-06-6 |
MolName : (1S)-2-Methyl-1-(4-methylphenyl)propan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C11H17N |
Smiles : CC(C)[C@@H](c1ccc(C)cc1)N.Cl |
InChI : InChI=1S/C11H17N.ClH/c1-8(2)11(12)10-6-4-9(3)5-7-10;/h4-8,11H,12H2,1-3H3;1H/t11-;/m0./s1 |
InChIK : QQAYCEWJQMBYRH-MERQFXBCSA-N |
CanonicalSyTyLFy : 90749db0da6e1363 |
TotalMolweight : 199.724 |
Molweight : 163.263 |
MonoisotopicMass : 163.136099 |
CLogP : 1.9678 |
CLogS : -2.421 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 143.56 |
Relative PSA : 0.10637 |
PolarSurfaceArea : 26.02 |
Druglikeness : -4.6942 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.51188 |
Molecular Complexity : 0.54931 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
2 Click to Load Molecule - (1S)-2-Methyl-1-(4-methylphenyl)propan-1-amine--hydrogen chloride (1/1)
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