C110H134Cl4F4N16O3 — CID 159703731
2-chloro-5-methylaniline;1-chloro-3-methylbenzene;3-chloro-6-methylpyridin-2-amine;5-chloro-2-methylpyridine;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;2-methylbenzamide;3-methylbenzamide;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;4-methylpyridin-2-amine;6-methylpyridin-2-amine (PubChem CID 159703731) has the molecular formula C110H134Cl4F4N16O3 and a molecular weight of 1946.19 g/mol. Its IUPAC name is 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;3-chloro-6-methylpyridin-2-amine;5-chloro-2-methylpyridine;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;2-methylbenzamide;3-methylbenzamide;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;4-methylpyridin-2-amine;6-methylpyridin-2-amine.
| Compound Name | 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;3-chloro-6-methylpyridin-2-amine;5-chloro-2-methylpyridine;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;2-methylbenzamide;3-methylbenzamide;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;4-methylpyridin-2-amine;6-methylpyridin-2-amine |
|---|---|
| PubChem CID | 159703731 |
| Molecular Formula | C110H134Cl4F4N16O3 |
| Molecular Weight | 1946.19 g/mol |
| Exact Mass | 1942.95 |
| IUPAC Name | 2-chloro-5-methylaniline;1-chloro-3-methylbenzene;3-chloro-6-methylpyridin-2-amine;5-chloro-2-methylpyridine;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;2-methylbenzamide;3-methylbenzamide;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;4-methylpyridin-2-amine;6-methylpyridin-2-amine |
| SMILES | COc1ccc(C)cc1.Cc1c(F)cccc1CN.Cc1cc(F)ccc1CN.Cc1ccc(Cl)c(N)c1.Cc1ccc(Cl)c(N)n1.Cc1ccc(Cl)cn1.Cc1ccc(F)cc1CN.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1CN.Cc1cccc(N)n1.Cc1ccccc1C(N)=O.Cc1ccccc1CN.Cc1ccnc(N)c1 |
| InChI | InChI=1S/4C8H10FN.2C8H9NO.2C8H11N.C8H10O.C7H8ClN.C7H7Cl.C6H7ClN2.C6H6ClN.2C6H8N2/c1-6-4-8(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;1-6-4-2-3-5-7(6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-3-5-8(9-2)6-4-7;1-5-2-3-6(8)7(9)4-5;1-6-3-2-4-7(8)5-6;1-4-2-3-5(7)6(8)9-4;1-5-2-3-6(7)4-8-5;1-5-2-3-8-6(7)4-5;1-5-3-2-4-6(7)8-5/h4*2-4H,5,10H2,1H3;2*2-5H,1H3,(H2,9,10);2*2-5H,6,9H2,1H3;3-6H,1-2H3;2-4H,9H2,1H3;2-5H,1H3;2-3H,1H3,(H2,8,9);2-4H,1H3;2*2-4H,1H3,(H2,7,8) |
| InChIKey | MXYGRTXEELSJEQ-UHFFFAOYSA-N |
| XLogP | 23.96 |
| TPSA | 407.17 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1946.19 |
| LogP ≤ 5 | 23.96 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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