1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane

C194H287ClF3N7O12 — CID 161397303

About 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane

1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane (PubChem CID 161397303) has the molecular formula C194H287ClF3N7O12 and a molecular weight of 3001.91 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane.

Molecular Properties

• Compound Name: 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane
• PubChem CID: 161397303
• Molecular Formula: C194H287ClF3N7O12
• Molecular Weight: 3001.91 g/mol
• Exact Mass: 2999.17
• IUPAC Name: 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane
• SMILES: CC(C)C(C)(C)C(=O)O.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)Cc1ccccc1.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(C(=O)NCCC#N)c1.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.CCOc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1Cl.Cc1cccc(C)c1C(C)C
• InChI: InChI=1S/C14H21NO.C13H16N2O.C13H20.C12H16O2.C12H18O.C11H17N.2C11H16O.2C11H16.C10H13ClO.C10H16N2.2C10H14O.C10H14.C9H10F3N.C9H20.C7H14O2/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-10(2)11-5-3-6-12(9-11)13(16)15-8-4-7-14;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;1-9(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;1-7(2)8-4-5-9(11)10(6-8)12-3;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;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-8(2)6-7-9(3,4)5;1-5(2)7(3,4)6(8)9/h3-5,10,12H,6-9,11H2,1-2H3;3,5-6,9-10H,4,8H2,1-2H3,(H,15,16);6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;4-7H,1-3H3;5-8H,1-4H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-6H,1-2H3;8H,6-7H2,1-5H3;5H,1-4H3,(H,8,9)
• InChIKey: VTTSEEKXHZSNEW-UHFFFAOYSA-N
• XLogP: 53.95
• TPSA: 229.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3001.91
LogP ≤ 5	53.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane?

The IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane (CID 161397303) is 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane.

What is the SMILES notation for 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane?

The canonical SMILES for 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane is CC(C)C(C)(C)C(=O)O.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)Cc1ccccc1.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1cccc(C(=O)NCCC#N)c1.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.CCOc1cccc(C(C)C)c1.COCc1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1Cl.Cc1cccc(C)c1C(C)C.

What is the InChIKey of 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane?

The InChIKey is VTTSEEKXHZSNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H16N2O.C13H20.C12H16O2.C12H18O.C11H17N.2C11H16O.2C11H16.C10H13ClO.C10H16N2.2C10H14O.C10H14.C9H10F3N.C9H20.C7H14O2/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-10(2)11-5-3-6-12(9-11)13(16)15-8-4-7-14;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;1-9(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;1-7(2)8-4-5-9(11)10(6-8)12-3;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;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-8(2)6-7-9(3,4)5;1-5(2)7(3,4)6(8)9/h3-5,10,12H,6-9,11H2,1-2H3;3,5-6,9-10H,4,8H2,1-2H3,(H,15,16);6-10H,1-5H3;4-5,8-9H,3,6-7H2,1-2H3;5-10H,1-4H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;4-7H,1-3H3;5-8H,1-4H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-6H,1-2H3;8H,6-7H2,1-5H3;5H,1-4H3,(H,8,9).

What are the key properties of 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane?

1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane has a molecular weight of 3001.91 g/mol, XLogP of 53.95, 40 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-propan-2-ylbenzene;1-chloro-2-methoxy-4-propan-2-ylbenzene;N-(2-cyanoethyl)-3-propan-2-ylbenzamide;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;1-(methoxymethyl)-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;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;5-propan-2-yl-2-(trifluoromethyl)pyridine;2,2,3-trimethylbutanoic acid;2,2,5-trimethylhexane is sourced from PubChem (CID 161397303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).