1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole
C165H241F4N13O10 — CID 157056010
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole
SMILESCC(C)CCn1cc(C(C)C)cn1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1ccc(C(C)C)cc1F.CC(C)c1cc(O)cc(F)c1.CC(C)c1ccc(C(=O)N(C)C)cc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc2nn(C)cc12.CC(C)c1ccccc1C(C)(C)C.CCCNC(=O)c1cccc(C(C)C)c1.CCCn1cc(C(C)C)cn1.CNC(=O)c1cc(F)cc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(OC)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cn1
InChIInChI=1S/C13H18FNO.C13H19NO.C13H20.C12H17NO.C12H16O2.C11H14FNO.C11H14N2.C11H20N2.C11H16O2.C11H16O.C10H13F.C10H18N2.C9H11FO.C9H16N2.C9H13N/c1-8(2)10-5-6-11(12(14)7-10)13(16)15-9(3)4;1-4-8-14-13(15)12-7-5-6-11(9-12)10(2)3;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(2)10-5-7-11(8-6-10)12(14)13(3)4;1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-8(2)9-5-4-6-11-10(9)7-13(3)12-11;1-9(2)5-6-13-8-11(7-12-13)10(3)4;1-8(2)9-5-10(12-3)7-11(6-9)13-4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-8(10)5-9(11)4-7;1-4-5-11-7-9(6-10-11)8(2)3;1-7(2)9-5-4-8(3)10-6-9/h5-9H,1-4H3,(H,15,16);5-7,9-10H,4,8H2,1-3H3,(H,14,15);6-10H,1-5H3;5-9H,1-4H3;4-5,8-9H,3,6-7H2,1-2H3;4-7H,1-3H3,(H,13,14);4-8H,1-3H3;7-10H,5-6H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;5,7-9H,6H2,1-4H3;3-6,11H,1-2H3;6-8H,4-5H2,1-3H3;4-7H,1-3H3
InChIKeyAATMDRNFHSLXIX-UHFFFAOYSA-N
MW2642.82 g/mol
LogP42.97
Rot. Bonds33
About 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole
1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole (PubChem CID 157056010) has the molecular formula C165H241F4N13O10 and a molecular weight of 2642.82 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole.
Molecular Properties
| Compound Name | 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole |
|---|---|
| PubChem CID | 157056010 |
| Molecular Formula | C165H241F4N13O10 |
| Molecular Weight | 2642.82 g/mol |
| Exact Mass | 2640.87 |
| IUPAC Name | 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole |
| SMILES | CC(C)CCn1cc(C(C)C)cn1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1ccc(C(C)C)cc1F.CC(C)c1cc(O)cc(F)c1.CC(C)c1ccc(C(=O)N(C)C)cc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc2nn(C)cc12.CC(C)c1ccccc1C(C)(C)C.CCCNC(=O)c1cccc(C(C)C)c1.CCCn1cc(C(C)C)cn1.CNC(=O)c1cc(F)cc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(OC)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cn1 |
| InChI | InChI=1S/C13H18FNO.C13H19NO.C13H20.C12H17NO.C12H16O2.C11H14FNO.C11H14N2.C11H20N2.C11H16O2.C11H16O.C10H13F.C10H18N2.C9H11FO.C9H16N2.C9H13N/c1-8(2)10-5-6-11(12(14)7-10)13(16)15-9(3)4;1-4-8-14-13(15)12-7-5-6-11(9-12)10(2)3;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(2)10-5-7-11(8-6-10)12(14)13(3)4;1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-8(2)9-5-4-6-11-10(9)7-13(3)12-11;1-9(2)5-6-13-8-11(7-12-13)10(3)4;1-8(2)9-5-10(12-3)7-11(6-9)13-4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-8(10)5-9(11)4-7;1-4-5-11-7-9(6-10-11)8(2)3;1-7(2)9-5-4-8(3)10-6-9/h5-9H,1-4H3,(H,15,16);5-7,9-10H,4,8H2,1-3H3,(H,14,15);6-10H,1-5H3;5-9H,1-4H3;4-5,8-9H,3,6-7H2,1-2H3;4-7H,1-3H3,(H,13,14);4-8H,1-3H3;7-10H,5-6H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;5,7-9H,6H2,1-4H3;3-6,11H,1-2H3;6-8H,4-5H2,1-3H3;4-7H,1-3H3 |
| InChIKey | AATMDRNFHSLXIX-UHFFFAOYSA-N |
| XLogP | 42.97 |
| TPSA | 258.16 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 192 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2642.82 |
| LogP ≤ 5 | 42.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole?
The IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole (CID 157056010) is 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole.
What is the SMILES notation for 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole?
The canonical SMILES for 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole is CC(C)CCn1cc(C(C)C)cn1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1ccc(C(C)C)cc1F.CC(C)c1cc(O)cc(F)c1.CC(C)c1ccc(C(=O)N(C)C)cc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc2nn(C)cc12.CC(C)c1ccccc1C(C)(C)C.CCCNC(=O)c1cccc(C(C)C)c1.CCCn1cc(C(C)C)cn1.CNC(=O)c1cc(F)cc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(OC)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cn1.
What is the InChIKey of 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole?
The InChIKey is AATMDRNFHSLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.C13H19NO.C13H20.C12H17NO.C12H16O2.C11H14FNO.C11H14N2.C11H20N2.C11H16O2.C11H16O.C10H13F.C10H18N2.C9H11FO.C9H16N2.C9H13N/c1-8(2)10-5-6-11(12(14)7-10)13(16)15-9(3)4;1-4-8-14-13(15)12-7-5-6-11(9-12)10(2)3;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(2)10-5-7-11(8-6-10)12(14)13(3)4;1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-8(2)9-5-4-6-11-10(9)7-13(3)12-11;1-9(2)5-6-13-8-11(7-12-13)10(3)4;1-8(2)9-5-10(12-3)7-11(6-9)13-4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-8(10)5-9(11)4-7;1-4-5-11-7-9(6-10-11)8(2)3;1-7(2)9-5-4-8(3)10-6-9/h5-9H,1-4H3,(H,15,16);5-7,9-10H,4,8H2,1-3H3,(H,14,15);6-10H,1-5H3;5-9H,1-4H3;4-5,8-9H,3,6-7H2,1-2H3;4-7H,1-3H3,(H,13,14);4-8H,1-3H3;7-10H,5-6H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;5,7-9H,6H2,1-4H3;3-6,11H,1-2H3;6-8H,4-5H2,1-3H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole?
1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole has a molecular weight of 2642.82 g/mol, XLogP of 42.97, 33 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-propan-2-ylbenzene;1,3-dimethoxy-5-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;2-fluoro-N,4-di(propan-2-yl)benzamide;3-fluoro-N-methyl-5-propan-2-ylbenzamide;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-propan-2-ylphenol;1-(methoxymethyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylindazole;2-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;3-propan-2-yl-N-propylbenzamide;4-propan-2-yl-1-propylpyrazole is sourced from PubChem (CID 157056010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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