C126H147F4N23O3 — CID 159152727
(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-3H-isoindol-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine (PubChem CID 159152727) has the molecular formula C126H147F4N23O3 and a molecular weight of 2107.71 g/mol. Its IUPAC name is (2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-3H-isoindol-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine.
| Compound Name | (2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-3H-isoindol-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine |
|---|---|
| PubChem CID | 159152727 |
| Molecular Formula | C126H147F4N23O3 |
| Molecular Weight | 2107.71 g/mol |
| Exact Mass | 2106.20 |
| IUPAC Name | (2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;3-methylbenzamide;5-methyl-1,2-benzoxazol-3-amine;6-methyl-3H-isoindol-1-amine;7-methylisoquinolin-1-amine;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylquinazolin-4-amine |
| SMILES | COc1ccc(C)cc1.Cc1c(F)cccc1CN.Cc1cc(F)ccc1CN.Cc1ccc(CN)cc1.Cc1ccc(F)cc1CN.Cc1ccc2c(N)nncc2c1.Cc1ccc2c(c1)C(N)=NC2.Cc1ccc2ccnc(N)c2c1.Cc1ccc2cnnc(N)c2c1.Cc1ccc2ncnc(N)c2c1.Cc1ccc2onc(N)c2c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1cccc(F)c1CN.Cc1ccccc1CN |
| InChI | InChI=1S/C10H10N2.3C9H9N3.C9H10N2.4C8H10FN.C8H8N2O.C8H9NO.3C8H11N.C8H10O/c1-7-2-3-8-4-5-12-10(11)9(8)6-7;1-6-2-3-8-7(4-6)9(10)12-5-11-8;1-6-2-3-8-7(4-6)5-11-12-9(8)10;1-6-2-3-7-5-11-12-9(10)8(7)4-6;1-6-2-3-7-5-11-9(10)8(7)4-6;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;1-5-2-3-7-6(4-5)8(9)10-11-7;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;1-7-3-5-8(9-2)6-4-7/h2-6H,1H3,(H2,11,12);2-5H,1H3,(H2,10,11,12);2*2-5H,1H3,(H2,10,12);2-4H,5H2,1H3,(H2,10,11);4*2-4H,5,10H2,1H3;2-4H,1H3,(H2,9,10);2-5H,1H3,(H2,9,10);3*2-5H,6,9H2,1H3;3-6H,1-2H3 |
| InChIKey | KJMVZUZMSUAPEU-UHFFFAOYSA-N |
| XLogP | 23.45 |
| TPSA | 519.20 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2107.71 |
| LogP ≤ 5 | 23.45 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 25 |