Chemical : (1R)-1-(2,3-Dimethylphenyl)propan-1-amine--hydrogen chloride (1/1)
Casrn : 856563-02-5 |
MolName : (1R)-1-(2,3-Dimethylphenyl)propan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C11H17N |
Smiles : CC[C@H](c1c(C)c(C)ccc1)N.Cl |
InChI : InChI=1S/C11H17N.ClH/c1-4-11(12)10-7-5-6-8(2)9(10)3;/h5-7,11H,4,12H2,1-3H3;1H/t11-;/m1./s1 |
InChIK : YODCJAZWBHWVDJ-RFVHGSKJSA-N |
CanonicalSyTyLFy : e554f0aa13c6b4af |
TotalMolweight : 199.724 |
Molweight : 163.263 |
MonoisotopicMass : 163.136099 |
CLogP : 2.0934 |
CLogS : -2.605 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 144.82 |
Relative PSA : 0.10544 |
PolarSurfaceArea : 26.02 |
Druglikeness : -1.3469 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.4064 |
Molecular Complexity : 0.68515 |
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 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
2 Click to Load Molecule - (1R)-1-(2,3-Dimethylphenyl)propan-1-amine--hydrogen chloride (1/1)
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