Chemical : (2R,3R)-N~2~,N~3~-Bis[(1S)-1-phenylethyl]heptane-2,3-diamine
Casrn : 648909-42-6 |
MolName : (2R,3R)-N~2~,N~3~-Bis[(1S)-1-phenylethyl]heptane-2,3-diamine |
MolecularFormula : C23H34N2 |
Smiles : CCCC[C@H]([C@@H](C)N[C@@H](C)c1ccccc1)N[C@@H](C)c1ccccc1 |
InChI : InChI=1S/C23H34N2/c1-5-6-17-23(25-19(3)22-15-11-8-12-16-22)20(4)24-18(2)21-13-9-7-10-14-21/h7-16,18-20,23-25H,5-6,17H2,1-4H3/t18-,19-,20+,23+/m0/s1 |
InChIK : SIPBZUOMTOINLQ-XFGYDDDFSA-N |
CanonicalSyTyLFy : d36977b300db7cd5 |
TotalMolweight : 338.537 |
Molweight : 338.537 |
MonoisotopicMass : 338.272198 |
CLogP : 4.5226 |
CLogS : -4.308 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 296.26 |
Relative PSA : 0.077364 |
PolarSurfaceArea : 24.06 |
Druglikeness : -2.5835 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.56 |
Molecula Flexibility : 0.53697 |
Molecular Complexity : 0.655 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 10 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |