Chemical : (1-Butylpyrrolidin-2-yl)(diphenyl)methanol--hydrogen chloride (1/1)
Casrn : 16226-59-8 |
MolName : (1-Butylpyrrolidin-2-yl)(diphenyl)methanol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C21H27NO |
Smiles : CCCCN(CCC1)C1C(c1ccccc1)(c1ccccc1)O.Cl |
InChI : InChI=1S/C21H27NO.ClH/c1-2-3-16-22-17-10-15-20(22)21(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,23H,2-3,10,15-17H2,1H3;1H/t20-;/m0./s1 |
InChIK : ZKUHOXNHHIZUGH-BDQAORGHSA-N |
CanonicalSyTyLFy : 988ce5a088622bd6 |
TotalMolweight : 345.912 |
Molweight : 309.451 |
MonoisotopicMass : 309.209264 |
CLogP : 4.0193 |
CLogS : -3.587 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 253.9 |
Relative PSA : 0.065577 |
PolarSurfaceArea : 23.47 |
Druglikeness : 2.1527 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47826 |
Molecula Flexibility : 0.46402 |
Molecular Complexity : 0.76455 |
Fragments : 2 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - (1-Butylpyrrolidin-2-yl)(diphenyl)methanol--hydrogen chloride (1/1)
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