1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine

C173H268F2N4O7S — CID 161051547

IUPAC1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine
SMILESC.C.C.C.C.C.C=C(N)c1cccc(C(C)(C)C)c1.C=C(NC)c1cccc(C(C)(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CO)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccccc1C(C)(C)C.CCc1cc(N(C)C)ccc1C(C)(C)C.CCc1cc(OC)ccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C14H23N.C13H19NO.C13H19N.C13H20O.C13H20.C12H17N.C12H18.C11H15FO.C11H15F.C11H16O2S.C11H16O.C11H14O.2C11H16.6CH4/c1-7-11-10-12(15(5)6)8-9-13(11)14(2,3)4;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-10(14-5)11-7-6-8-12(9-11)13(2,3)4;1-6-10-9-11(14-5)7-8-12(10)13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-9-7-5-6-8-10(9)11(2,3)4;;;;;;/h8-10H,7H2,1-6H3;3-6,11H,7-10H2,1-2H3;6-9,14H,1H2,2-5H3;7-9H,6H2,1-5H3;6-10H,1-5H3;5-8H,1,13H2,2-4H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;6*1H4
InChIKeyUCEXVKATXYRROH-UHFFFAOYSA-N
MW2586.13 g/mol
LogP48.40
Rot. Bonds16

About 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine

1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine (PubChem CID 161051547) has the molecular formula C173H268F2N4O7S and a molecular weight of 2586.13 g/mol. Its IUPAC name is 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine.

Molecular Properties

Compound Name1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine
PubChem CID161051547
Molecular FormulaC173H268F2N4O7S
Molecular Weight2586.13 g/mol
Exact Mass2584.04
IUPAC Name1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine
SMILESC.C.C.C.C.C.C=C(N)c1cccc(C(C)(C)C)c1.C=C(NC)c1cccc(C(C)(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CO)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccccc1C(C)(C)C.CCc1cc(N(C)C)ccc1C(C)(C)C.CCc1cc(OC)ccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C14H23N.C13H19NO.C13H19N.C13H20O.C13H20.C12H17N.C12H18.C11H15FO.C11H15F.C11H16O2S.C11H16O.C11H14O.2C11H16.6CH4/c1-7-11-10-12(15(5)6)8-9-13(11)14(2,3)4;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-10(14-5)11-7-6-8-12(9-11)13(2,3)4;1-6-10-9-11(14-5)7-8-12(10)13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-9-7-5-6-8-10(9)11(2,3)4;;;;;;/h8-10H,7H2,1-6H3;3-6,11H,7-10H2,1-2H3;6-9,14H,1H2,2-5H3;7-9H,6H2,1-5H3;6-10H,1-5H3;5-8H,1,13H2,2-4H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;6*1H4
InChIKeyUCEXVKATXYRROH-UHFFFAOYSA-N
XLogP48.40
TPSA143.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002586.13
LogP ≤ 548.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine?
The IUPAC name of 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine (CID 161051547) is 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine.
What is the SMILES notation for 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine?
The canonical SMILES for 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine is C.C.C.C.C.C.C=C(N)c1cccc(C(C)(C)C)c1.C=C(NC)c1cccc(C(C)(C)C)c1.CC(=O)c1ccccc1C(C)C.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(CO)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccccc1C(C)(C)C.CCc1cc(N(C)C)ccc1C(C)(C)C.CCc1cc(OC)ccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine?
The InChIKey is UCEXVKATXYRROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N.C13H19NO.C13H19N.C13H20O.C13H20.C12H17N.C12H18.C11H15FO.C11H15F.C11H16O2S.C11H16O.C11H14O.2C11H16.6CH4/c1-7-11-10-12(15(5)6)8-9-13(11)14(2,3)4;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-10(14-5)11-7-6-8-12(9-11)13(2,3)4;1-6-10-9-11(14-5)7-8-12(10)13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-8(2)10-6-4-5-7-11(10)9(3)12;2*1-9-7-5-6-8-10(9)11(2,3)4;;;;;;/h8-10H,7H2,1-6H3;3-6,11H,7-10H2,1-2H3;6-9,14H,1H2,2-5H3;7-9H,6H2,1-5H3;6-10H,1-5H3;5-8H,1,13H2,2-4H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;4-8H,1-3H3;2*5-8H,1-4H3;6*1H4.
What are the key properties of 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine?
1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine has a molecular weight of 2586.13 g/mol, XLogP of 48.40, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;1-tert-butyl-2-ethyl-4-methoxybenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-(3-tert-butylphenyl)ethenamine;(3-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)-N-methylethenamine;1-tert-butyl-2-propan-2-ylbenzene;methane;1-(2-propan-2-ylphenyl)ethanone;4-(4-propan-2-ylphenyl)morpholine is sourced from PubChem (CID 161051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).