Chemical : (2,4-dimethoxybenzyl)(2-methylcyclohexyl)amine
Casrn : 355382-76-2 |
MolName : (2,4-dimethoxybenzyl)(2-methylcyclohexyl)amine |
MolecularFormula : C16H25NO2 |
Smiles : CC(CCCC1)C1NCc(ccc(OC)c1)c1OC |
InChI : InChI=1S/C16H25NO2/c1-12-6-4-5-7-15(12)17-11-13-8-9-14(18-2)10-16(13)19-3/h8-10,12,15,17H,4-7,11H2,1-3H3 |
InChIK : XQVGEFBUWFDHKZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9619af64b485710a |
TotalMolweight : 263.38 |
Molweight : 263.38 |
MonoisotopicMass : 263.188529 |
CLogP : 2.701 |
CLogS : -3.262 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 221.8 |
Relative PSA : 0.14184 |
PolarSurfaceArea : 30.49 |
Druglikeness : -3.6265 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.55496 |
Molecular Complexity : 0.67785 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |