Chemical : (2R)-2-{[(4R)-Dec-1-en-4-yl]amino}-4-phenylbut-3-en-1-ol
Casrn : 505085-87-0 |
MolName : (2R)-2-{[(4R)-Dec-1-en-4-yl]amino}-4-phenylbut-3-en-1-ol |
MolecularFormula : C20H31NO |
Smiles : CCCCCC[C@H](CC=C)N[C@@H](CO)C=Cc1ccccc1 |
InChI : InChI=1S/C20H31NO/c1-3-5-6-10-14-19(11-4-2)21-20(17-22)16-15-18-12-8-7-9-13-18/h4,7-9,12-13,15-16,19-22H,2-3,5-6,10-11,14,17H2,1H3/t19-,20+/m0/s1 |
InChIK : KBUWAMFMHTXBER-VQTJNVASSA-N |
CanonicalSyTyLFy : 6d0f5107b901524e |
TotalMolweight : 301.472 |
Molweight : 301.472 |
MonoisotopicMass : 301.240564 |
CLogP : 4.9707 |
CLogS : -4.387 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 275.69 |
Relative PSA : 0.089086 |
PolarSurfaceArea : 32.26 |
Druglikeness : -16.735 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.68182 |
Molecula Flexibility : 0.58526 |
Molecular Complexity : 0.58491 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |