C108H173F3N11O13S6-5 — CID 160805218
N-[(4-aminocyclohexyl)methyl]-4-cyclopentyloxy-3-ethylaniline;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclopentyl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-3-ethyl-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-2-methyl-4-(4-methylthiophen-2-yl)aniline;N-[[(4R)-4-amino-3-methylcyclohexyl]methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;pentakis(propane-2-sulfinate) (PubChem CID 160805218) has the molecular formula C108H173F3N11O13S6-5 and a molecular weight of 2083.03 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-cyclopentyloxy-3-ethylaniline;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclopentyl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-3-ethyl-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-2-methyl-4-(4-methylthiophen-2-yl)aniline;N-[[(4R)-4-amino-3-methylcyclohexyl]methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;pentakis(propane-2-sulfinate).
| Compound Name | N-[(4-aminocyclohexyl)methyl]-4-cyclopentyloxy-3-ethylaniline;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclopentyl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-3-ethyl-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-2-methyl-4-(4-methylthiophen-2-yl)aniline;N-[[(4R)-4-amino-3-methylcyclohexyl]methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;pentakis(propane-2-sulfinate) |
|---|---|
| PubChem CID | 160805218 |
| Molecular Formula | C108H173F3N11O13S6-5 |
| Molecular Weight | 2083.03 g/mol |
| Exact Mass | 2081.15 |
| IUPAC Name | N-[(4-aminocyclohexyl)methyl]-4-cyclopentyloxy-3-ethylaniline;N-[(4-aminocyclohexyl)methyl]-4-(2,3-dimethylcyclopentyl)oxyaniline;N-[(4-aminocyclohexyl)methyl]-3-ethyl-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-2-methyl-4-(4-methylthiophen-2-yl)aniline;N-[[(4R)-4-amino-3-methylcyclohexyl]methyl]-2-methyl-4-(1,3-oxazol-2-yl)aniline;pentakis(propane-2-sulfinate) |
| SMILES | CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(Oc2ccc(NCC3CCC(N)CC3)cc2)C1C.CCc1cc(NCC2CCC(N)CC2)ccc1C(F)(F)F.CCc1cc(NCC2CCC(N)CC2)ccc1OC1CCCC1.Cc1cc(-c2ncco2)ccc1NCC1CC[C@@H](N)C(C)C1.Cc1csc(-c2ccc(NCC3CCC(N)CC3)c(C)c2)c1 |
| InChI | InChI=1S/2C20H32N2O.C19H26N2S.C18H25N3O.C16H23F3N2.5C3H8O2S/c1-14-3-12-20(15(14)2)23-19-10-8-18(9-11-19)22-13-16-4-6-17(21)7-5-16;1-2-16-13-18(22-14-15-7-9-17(21)10-8-15)11-12-20(16)23-19-5-3-4-6-19;1-13-9-19(22-12-13)16-5-8-18(14(2)10-16)21-11-15-3-6-17(20)7-4-15;1-12-9-14(3-5-16(12)19)11-21-17-6-4-15(10-13(17)2)18-20-7-8-22-18;1-2-12-9-14(7-8-15(12)16(17,18)19)21-10-11-3-5-13(20)6-4-11;5*1-3(2)6(4)5/h8-11,14-17,20,22H,3-7,12-13,21H2,1-2H3;11-13,15,17,19,22H,2-10,14,21H2,1H3;5,8-10,12,15,17,21H,3-4,6-7,11,20H2,1-2H3;4,6-8,10,12,14,16,21H,3,5,9,11,19H2,1-2H3;7-9,11,13,21H,2-6,10,20H2,1H3;5*3H,1-2H3,(H,4,5)/p-5/t;;;12?,14?,16-;;;;;;/m...1....../s1 |
| InChIKey | HFKHFCYPBQHALL-MNGPOVCJSA-I |
| XLogP | 23.28 |
| TPSA | 435.39 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2083.03 |
| LogP ≤ 5 | 23.28 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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