Chemical : (2S)-3-Phenylpropane-1,2-diamine
Casrn : 85612-60-8 |
MolName : (2S)-3-Phenylpropane-1,2-diamine |
MolecularFormula : C9H14N2 |
Smiles : NC[C@H](Cc1ccccc1)N |
InChI : InChI=1S/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2/t9-/m0/s1 |
InChIK : CXFFQOZYXJHZNJ-VIFPVBQESA-N |
CanonicalSyTyLFy : c0849df6673c0462 |
TotalMolweight : 150.224 |
Molweight : 150.224 |
MonoisotopicMass : 150.115698 |
CLogP : 0.1294 |
CLogS : -1.635 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 130.32 |
Relative PSA : 0.23435 |
PolarSurfaceArea : 52.04 |
Druglikeness : -1.3572 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.61667 |
Molecular Complexity : 0.55452 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |