N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene

C222H338F5N5O10S — CID 157102704

About N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene

N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 157102704) has the molecular formula C222H338F5N5O10S and a molecular weight of 3364.23 g/mol. Its IUPAC name is N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene
• PubChem CID: 157102704
• Molecular Formula: C222H338F5N5O10S
• Molecular Weight: 3364.23 g/mol
• Exact Mass: 3361.57
• IUPAC Name: N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene
• SMILES: C.C.C.C.C.C.CC(C)C1CC1.CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)Oc1ccccc1C(C)C.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1N(C)C.CCOc1ccc(C(C)C)cc1.CCOc1ccccc1C(C)C.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(F)ccc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1nc(-c2ccc(C(C)C)s2)no1
• InChI: InChI=1S/C12H15N.C12H18O.C11H15FO.2C11H17N.4C11H16O.C10H11F3O.C10H13FO.C10H12N2OS.C10H14O.C10H18.5C10H14.C9H18.C6H12.6CH4/c1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)11-7-5-6-8-12(11)13-10(3)4;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-9(2)10-5-7-11(8-6-10)12(3)4;1-9(2)10-7-5-6-8-11(10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-5-4-8(11)6-10(9)12-3;1-6(2)8-4-5-9(14-8)10-11-7(3)13-12-10;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)10-6-8-3-4-9(10)5-8;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-4-6;;;;;;/h4-9H,1-3H3;5-10H,1-4H3;5-7H,1-4H3;2*5-9H,1-4H3;5-8H,1-4H3;4-10H,1-3H3;2*5-9H,4H2,1-3H3;3-7H,1-2H3;4-7H,1-3H3;4-6H,1-3H3;4-8H,1-3H3;7-10H,3-6H2,1-2H3;5*4-8H,1-3H3;8-9H,3-7H2,1-2H3;5-6H,3-4H2,1-2H3;6*1H4
• InChIKey: AFYGIOZSTVYYJX-UHFFFAOYSA-N
• XLogP: 69.11
• TPSA: 133.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3364.23
LogP ≤ 5	69.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The IUPAC name of N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 157102704) is N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene.

What is the SMILES notation for N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The canonical SMILES for N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene is C.C.C.C.C.C.CC(C)C1CC1.CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)Oc1ccccc1C(C)C.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1N(C)C.CCOc1ccc(C(C)C)cc1.CCOc1ccccc1C(C)C.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(F)ccc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1nc(-c2ccc(C(C)C)s2)no1.

What is the InChIKey of N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene?

The InChIKey is AFYGIOZSTVYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H18O.C11H15FO.2C11H17N.4C11H16O.C10H11F3O.C10H13FO.C10H12N2OS.C10H14O.C10H18.5C10H14.C9H18.C6H12.6CH4/c1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)11-7-5-6-8-12(11)13-10(3)4;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-9(2)10-5-7-11(8-6-10)12(3)4;1-9(2)10-7-5-6-8-11(10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)9-5-4-8(11)6-10(9)12-3;1-6(2)8-4-5-9(14-8)10-11-7(3)13-12-10;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)10-6-8-3-4-9(10)5-8;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-4-6;;;;;;/h4-9H,1-3H3;5-10H,1-4H3;5-7H,1-4H3;2*5-9H,1-4H3;5-8H,1-4H3;4-10H,1-3H3;2*5-9H,4H2,1-3H3;3-7H,1-2H3;4-7H,1-3H3;4-6H,1-3H3;4-8H,1-3H3;7-10H,3-6H2,1-2H3;5*4-8H,1-3H3;8-9H,3-7H2,1-2H3;5-6H,3-4H2,1-2H3;6*1H4.

What are the key properties of N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene?

N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 3364.23 g/mol, XLogP of 69.11, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;4-fluoro-2-methoxy-1-propan-2-ylbenzene;methane;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;propan-2-ylcyclopropane;1-propan-2-yloxyethylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 157102704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).