2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
C106H149F5N10O2 — CID 160736931
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESC.C.C.C.CC(C)c1cc(CN)c(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(C)N)cc1.CC(C)c1ccc(CN)cc1.CC(C)c1ccc2c(N)noc2c1.CC(C)c1ccc2c(c1)CCC2C.CC(C)c1ccc2c(c1)CCNC2.CCc1ccc(C(C)C)cc1F.Cc1ncc2cc(C(C)C)ccc2n1.Cc1noc2cc(C(C)C)c(F)cc12
InChIInChI=1S/C13H18.C12H13F3N2.C12H14N2.C12H17N.C11H12FNO.C11H15F.C11H17N.C10H12N2O.C10H15N.4CH4/c1-9(2)11-6-7-13-10(3)4-5-12(13)8-11;1-7(2)8-3-9(5-16)10(6-17)11(4-8)12(13,14)15;1-8(2)10-4-5-12-11(6-10)7-13-9(3)14-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-6(2)8-5-11-9(4-10(8)12)7(3)13-14-11;1-4-9-5-6-10(8(2)3)7-11(9)12;1-8(2)10-4-6-11(7-5-10)9(3)12;1-6(2)7-3-4-8-9(5-7)13-12-10(8)11;1-8(2)10-5-3-9(7-11)4-6-10;;;;/h6-10H,4-5H2,1-3H3;3-4,7H,5,16H2,1-2H3;4-8H,1-3H3;3-4,7,9,13H,5-6,8H2,1-2H3;4-6H,1-3H3;5-8H,4H2,1-3H3;4-9H,12H2,1-3H3;3-6H,1-2H3,(H2,11,12);3-6,8H,7,11H2,1-2H3;4*1H4
InChIKeyRVBPJHDVJYOICR-UHFFFAOYSA-N
MW1690.42 g/mol
LogP29.62
Rot. Bonds13
About 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 160736931) has the molecular formula C106H149F5N10O2 and a molecular weight of 1690.42 g/mol. Its IUPAC name is 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.
Molecular Properties
| Compound Name | 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| PubChem CID | 160736931 |
| Molecular Formula | C106H149F5N10O2 |
| Molecular Weight | 1690.42 g/mol |
| Exact Mass | 1689.18 |
| IUPAC Name | 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline |
| SMILES | C.C.C.C.CC(C)c1cc(CN)c(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(C)N)cc1.CC(C)c1ccc(CN)cc1.CC(C)c1ccc2c(N)noc2c1.CC(C)c1ccc2c(c1)CCC2C.CC(C)c1ccc2c(c1)CCNC2.CCc1ccc(C(C)C)cc1F.Cc1ncc2cc(C(C)C)ccc2n1.Cc1noc2cc(C(C)C)c(F)cc12 |
| InChI | InChI=1S/C13H18.C12H13F3N2.C12H14N2.C12H17N.C11H12FNO.C11H15F.C11H17N.C10H12N2O.C10H15N.4CH4/c1-9(2)11-6-7-13-10(3)4-5-12(13)8-11;1-7(2)8-3-9(5-16)10(6-17)11(4-8)12(13,14)15;1-8(2)10-4-5-12-11(6-10)7-13-9(3)14-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-6(2)8-5-11-9(4-10(8)12)7(3)13-14-11;1-4-9-5-6-10(8(2)3)7-11(9)12;1-8(2)10-4-6-11(7-5-10)9(3)12;1-6(2)7-3-4-8-9(5-7)13-12-10(8)11;1-8(2)10-5-3-9(7-11)4-6-10;;;;/h6-10H,4-5H2,1-3H3;3-4,7H,5,16H2,1-2H3;4-8H,1-3H3;3-4,7,9,13H,5-6,8H2,1-2H3;4-6H,1-3H3;5-8H,4H2,1-3H3;4-9H,12H2,1-3H3;3-6H,1-2H3,(H2,11,12);3-6,8H,7,11H2,1-2H3;4*1H4 |
| InChIKey | RVBPJHDVJYOICR-UHFFFAOYSA-N |
| XLogP | 29.62 |
| TPSA | 217.74 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1690.42 |
| LogP ≤ 5 | 29.62 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (CID 160736931) is 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is C.C.C.C.CC(C)c1cc(CN)c(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C(C)N)cc1.CC(C)c1ccc(CN)cc1.CC(C)c1ccc2c(N)noc2c1.CC(C)c1ccc2c(c1)CCC2C.CC(C)c1ccc2c(c1)CCNC2.CCc1ccc(C(C)C)cc1F.Cc1ncc2cc(C(C)C)ccc2n1.Cc1noc2cc(C(C)C)c(F)cc12.
What is the InChIKey of 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RVBPJHDVJYOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C12H13F3N2.C12H14N2.C12H17N.C11H12FNO.C11H15F.C11H17N.C10H12N2O.C10H15N.4CH4/c1-9(2)11-6-7-13-10(3)4-5-12(13)8-11;1-7(2)8-3-9(5-16)10(6-17)11(4-8)12(13,14)15;1-8(2)10-4-5-12-11(6-10)7-13-9(3)14-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-6(2)8-5-11-9(4-10(8)12)7(3)13-14-11;1-4-9-5-6-10(8(2)3)7-11(9)12;1-8(2)10-4-6-11(7-5-10)9(3)12;1-6(2)7-3-4-8-9(5-7)13-12-10(8)11;1-8(2)10-5-3-9(7-11)4-6-10;;;;/h6-10H,4-5H2,1-3H3;3-4,7H,5,16H2,1-2H3;4-8H,1-3H3;3-4,7,9,13H,5-6,8H2,1-2H3;4-6H,1-3H3;5-8H,4H2,1-3H3;4-9H,12H2,1-3H3;3-6H,1-2H3,(H2,11,12);3-6,8H,7,11H2,1-2H3;4*1H4.
What are the key properties of 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1690.42 g/mol, XLogP of 29.62, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 160736931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160736931 — identifiers, structure, computed properties (public domain)
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