C199H247Cl8F6N17O14S4 — CID 160575417
[4-(aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylbenzenesulfonamide;4-chloro-2-methyl-1-methylsulfonylbenzene;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;4-methoxy-1-methyl-2-methylsulfonylbenzene;(2-methoxy-6-methylphenyl)methanamine;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;3-methylbenzenecarboximidamide;1-methyl-2-methylsulfonylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;toluene (PubChem CID 160575417) has the molecular formula C199H247Cl8F6N17O14S4 and a molecular weight of 3627.15 g/mol. Its IUPAC name is [4-(aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylbenzenesulfonamide;4-chloro-2-methyl-1-methylsulfonylbenzene;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;4-methoxy-1-methyl-2-methylsulfonylbenzene;(2-methoxy-6-methylphenyl)methanamine;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;3-methylbenzenecarboximidamide;1-methyl-2-methylsulfonylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;toluene.
| Compound Name | [4-(aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylbenzenesulfonamide;4-chloro-2-methyl-1-methylsulfonylbenzene;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;4-methoxy-1-methyl-2-methylsulfonylbenzene;(2-methoxy-6-methylphenyl)methanamine;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;3-methylbenzenecarboximidamide;1-methyl-2-methylsulfonylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;toluene |
|---|---|
| PubChem CID | 160575417 |
| Molecular Formula | C199H247Cl8F6N17O14S4 |
| Molecular Weight | 3627.15 g/mol |
| Exact Mass | 3620.54 |
| IUPAC Name | [4-(aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methylbenzenesulfonamide;4-chloro-2-methyl-1-methylsulfonylbenzene;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;4-methoxy-1-methyl-2-methylsulfonylbenzene;(2-methoxy-6-methylphenyl)methanamine;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;3-methylbenzenecarboximidamide;1-methyl-2-methylsulfonylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;toluene |
| SMILES | CCc1ccc(C)cc1.COc1ccc(C)c(CN)c1.COc1ccc(C)c(S(C)(=O)=O)c1.COc1ccc(C)cc1.COc1ccc(CN)c(C)c1.COc1cccc(C)c1CN.Cc1c(F)cccc1CN.Cc1cc(CN)ccc1CN.Cc1cc(Cl)ccc1C(N)=O.Cc1cc(Cl)ccc1S(C)(=O)=O.Cc1cc(Cl)ccc1S(N)(=O)=O.Cc1cc(F)ccc1CN.Cc1ccc(CN)cc1.Cc1ccc(Cl)c(F)c1.Cc1ccc(Cl)c(N)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)c(Cl)c1.Cc1ccc(F)cc1CN.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1CN.Cc1ccccc1.Cc1ccccc1CN.Cc1ccccc1S(C)(=O)=O.[H]/N=C(\N)c1cccc(C)c1 |
| InChI | InChI=1S/C9H14N2.3C9H13NO.C9H12O3S.C9H12.C8H8ClNO.C8H9ClO2S.4C8H10FN.C8H10N2.3C8H11N.C8H10O2S.C8H10O.2C7H6ClF.C7H8ClNO2S.C7H8ClN.2C7H7Cl.C7H8/c1-7-4-8(5-10)2-3-9(7)6-11;1-7-5-9(11-2)4-3-8(7)6-10;1-7-3-4-9(11-2)5-8(7)6-10;1-7-4-3-5-9(11-2)8(7)6-10;1-7-4-5-8(12-2)6-9(7)13(3,10)11;1-3-9-6-4-8(2)5-7-9;1-5-4-6(9)2-3-7(5)8(10)11;1-6-5-7(9)3-4-8(6)12(2,10)11;1-6-4-8(9)3-2-7(6)5-10;1-6-2-3-8(9)4-7(6)5-10;1-6-7(5-10)3-2-4-8(6)9;1-6-3-2-4-8(9)7(6)5-10;1-6-3-2-4-7(5-6)8(9)10;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5;1-5-4-6(8)2-3-7(5)12(9,10)11;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7/h2-4H,5-6,10-11H2,1H3;3*3-5H,6,10H2,1-2H3;4-6H,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3,(H2,10,11);3-5H,1-2H3;4*2-4H,5,10H2,1H3;2-5H,1H3,(H3,9,10);3*2-5H,6,9H2,1H3;3-6H,1-2H3;3-6H,1-2H3;2*2-4H,1H3;2-4H,1H3,(H2,9,10,11);2-4H,9H2,1H3;2*2-5H,1H3;2-6H,1H3 |
| InChIKey | RBBUXBINPNOHIW-UHFFFAOYSA-N |
| XLogP | 44.87 |
| TPSA | 639.95 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 248 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3627.15 |
| LogP ≤ 5 | 44.87 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|