1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one

C219H334FN9O12 — CID 160651321

About 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one

1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one (PubChem CID 160651321) has the molecular formula C219H334FN9O12 and a molecular weight of 3304.13 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one.

Molecular Properties

• Compound Name: 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one
• PubChem CID: 160651321
• Molecular Formula: C219H334FN9O12
• Molecular Weight: 3304.13 g/mol
• Exact Mass: 3301.58
• IUPAC Name: 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one
• SMILES: CC(=O)C(C)(C)C(C)C.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1ccc(C(C)C)cc1F.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cnc(C(C)C)nc1.CCCNC(=O)c1cccc(C(C)C)c1.CCOc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1C.Cc1ccc(C(C)C)cn1.Cc1cccc(C)c1C(C)C
• InChI: InChI=1S/C14H21NO.C13H18FNO.C13H19NO.C13H20.C12H16O2.C12H18O.C11H17N.3C11H16O.2C11H16.C10H18N2.C10H16N2.2C10H14O.C10H14.C9H13N.C9H20.C8H16O/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-8(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)10-4-5-11-12(8-10)14-7-3-6-13-11;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)10-6-5-9(3)11(7-10)12-4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)6-12-7-10(5-11-12)9(3)4;1-7(2)9-5-11-10(8(3)4)12-6-9;1-8(2)10-5-3-4-9(6-10)7-11;1-9(2)11-8-10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-5-4-8(3)10-6-9;1-8(2)6-7-9(3,4)5;1-6(2)8(4,5)7(3)9/h3-5,10,12H,6-9,11H2,1-2H3;5-9H,1-4H3,(H,15,16);5-7,9-10H,4,8H2,1-3H3,(H,14,15);6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;5,7-9H,6H2,1-4H3;5-8H,1-4H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;4-7H,1-3H3;8H,6-7H2,1-5H3;6H,1-5H3
• InChIKey: RKLNULATGLXNDX-UHFFFAOYSA-N
• XLogP: 59.65
• TPSA: 232.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3304.13
LogP ≤ 5	59.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?

The IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one (CID 160651321) is 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one.

What is the SMILES notation for 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?

The canonical SMILES for 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one is CC(=O)C(C)(C)C(C)C.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1ccc(C(C)C)cc1F.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cnc(C(C)C)nc1.CCCNC(=O)c1cccc(C(C)C)c1.CCOc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1C.Cc1ccc(C(C)C)cn1.Cc1cccc(C)c1C(C)C.

What is the InChIKey of 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?

The InChIKey is RKLNULATGLXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H18FNO.C13H19NO.C13H20.C12H16O2.C12H18O.C11H17N.3C11H16O.2C11H16.C10H18N2.C10H16N2.2C10H14O.C10H14.C9H13N.C9H20.C8H16O/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-8(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)10-4-5-11-12(8-10)14-7-3-6-13-11;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)10-6-5-9(3)11(7-10)12-4;1-9(2)11-6-4-10(5-7-11)8-12-3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)6-12-7-10(5-11-12)9(3)4;1-7(2)9-5-11-10(8(3)4)12-6-9;1-8(2)10-5-3-4-9(6-10)7-11;1-9(2)11-8-10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-5-4-8(3)10-6-9;1-8(2)6-7-9(3,4)5;1-6(2)8(4,5)7(3)9/h3-5,10,12H,6-9,11H2,1-2H3;5-9H,1-4H3,(H,15,16);5-7,9-10H,4,8H2,1-3H3,(H,14,15);6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;5,7-9H,6H2,1-4H3;5-8H,1-4H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;4-7H,1-3H3;8H,6-7H2,1-5H3;6H,1-5H3.

What are the key properties of 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?

1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one has a molecular weight of 3304.13 g/mol, XLogP of 59.65, 46 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,5-di(propan-2-yl)pyrimidine;1-ethoxy-3-propan-2-ylbenzene;2-fluoro-N,4-di(propan-2-yl)benzamide;1-(methoxymethyl)-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methyl-5-propan-2-ylpyridine;2-methylpropylbenzene;1-(2-methylpropyl)-4-propan-2-ylpyrazole;7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;propan-2-yloxymethylbenzene;(3-propan-2-ylphenyl)methanol;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;3-propan-2-yl-N-propylbenzamide;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 160651321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).