butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)

C211H285Cl11F6N10O3S — CID 167604205

About butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)

butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene) (PubChem CID 167604205) has the molecular formula C211H285Cl11F6N10O3S and a molecular weight of 3545.71 g/mol. Its IUPAC name is butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene).

Molecular Properties

• Compound Name: butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)
• PubChem CID: 167604205
• Molecular Formula: C211H285Cl11F6N10O3S
• Molecular Weight: 3545.71 g/mol
• Exact Mass: 3537.87
• IUPAC Name: butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)
• SMILES: CC1CCCC1.CC1CCCCC1.CCC1CC1.CCCC.CCCC.CCCCCCC.CCc1cc(C)cc(Cl)c1C.CCc1ccccc1.COc1c(C)ccc(C)c1Cl.COc1cc(C)c(Cl)cc1C.Cc1cc(C)c(Cl)cc1C.Cc1cc(Cl)c(C)c(CN2CCOCC2)c1.Cc1cc(Cl)c(C)cc1Cl.Cc1ccc(C)c(Cl)c1Cl.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(N(C)C)cc1.Cc1ccc(N)cc1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(N)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(F)(F)F.Cc1ccn(C)n1.Cc1ccsc1.Cc1cnn(C)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1cccc(C)c1
• InChI: InChI=1S/C13H18ClNO.C11H16.C10H13Cl.2C9H11ClO.C9H11Cl.C9H13N.2C8H8Cl2.2C8H7F3.2C8H7N.3C8H10.C7H6Cl2.2C7H9N.C7H14.C7H16.C6H12.2C5H8N2.C5H6S.C5H10.2C4H10/c1-10-7-12(11(2)13(14)8-10)9-15-3-5-16-6-4-15;1-9-7-5-6-8-10(9)11(2,3)4;1-4-9-5-7(2)6-10(11)8(9)3;1-6-5-9(11-3)7(2)4-8(6)10;1-6-4-5-7(2)9(11-3)8(6)10;1-6-4-8(3)9(10)5-7(6)2;1-8-4-6-9(7-5-8)10(2)3;1-5-3-8(10)6(2)4-7(5)9;1-5-3-4-6(2)8(10)7(5)9;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;2*1-7-3-5-8(2)6-4-7;1-2-8-6-4-3-5-7-8;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-6-4-2-3-5-6;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-2-3-6-4-5;1-2-5-3-4-5;2*1-3-4-2/h7-8H,3-6,9H2,1-2H3;5-8H,1-4H3;5-6H,4H2,1-3H3;2*4-5H,1-3H3;4-5H,1-3H3;4-7H,1-3H3;2*3-4H,1-2H3;2*2-5H,1H3;2*3-6H,1H3;2*3-6H,1-2H3;3-7H,2H2,1H3;2-4H,1H3;2*2-5H,8H2,1H3;7H,2-6H2,1H3;3-7H2,1-2H3;6H,2-5H2,1H3;2*3-4H,1-2H3;2-4H,1H3;5H,2-4H2,1H3;2*3-4H2,1-2H3
• InChIKey: KDURVOBWEUGZKE-UHFFFAOYSA-N
• XLogP: 69.20
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3545.71
LogP ≤ 5	69.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)?

The IUPAC name of butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene) (CID 167604205) is butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene).

What is the SMILES notation for butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)?

The canonical SMILES for butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene) is CC1CCCC1.CC1CCCCC1.CCC1CC1.CCCC.CCCC.CCCCCCC.CCc1cc(C)cc(Cl)c1C.CCc1ccccc1.COc1c(C)ccc(C)c1Cl.COc1cc(C)c(Cl)cc1C.Cc1cc(C)c(Cl)cc1C.Cc1cc(Cl)c(C)c(CN2CCOCC2)c1.Cc1cc(Cl)c(C)cc1Cl.Cc1ccc(C)c(Cl)c1Cl.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(N(C)C)cc1.Cc1ccc(N)cc1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(N)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(F)(F)F.Cc1ccn(C)n1.Cc1ccsc1.Cc1cnn(C)c1.[C-]#[N+]c1ccc(C)cc1.[C-]#[N+]c1cccc(C)c1.

What is the InChIKey of butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)?

The InChIKey is KDURVOBWEUGZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C11H16.C10H13Cl.2C9H11ClO.C9H11Cl.C9H13N.2C8H8Cl2.2C8H7F3.2C8H7N.3C8H10.C7H6Cl2.2C7H9N.C7H14.C7H16.C6H12.2C5H8N2.C5H6S.C5H10.2C4H10/c1-10-7-12(11(2)13(14)8-10)9-15-3-5-16-6-4-15;1-9-7-5-6-8-10(9)11(2,3)4;1-4-9-5-7(2)6-10(11)8(9)3;1-6-5-9(11-3)7(2)4-8(6)10;1-6-4-5-7(2)9(11-3)8(6)10;1-6-4-8(3)9(10)5-7(6)2;1-8-4-6-9(7-5-8)10(2)3;1-5-3-8(10)6(2)4-7(5)9;1-5-3-4-6(2)8(10)7(5)9;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;2*1-7-3-5-8(2)6-4-7;1-2-8-6-4-3-5-7-8;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-6-4-2-3-5-6;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-2-3-6-4-5;1-2-5-3-4-5;2*1-3-4-2/h7-8H,3-6,9H2,1-2H3;5-8H,1-4H3;5-6H,4H2,1-3H3;2*4-5H,1-3H3;4-5H,1-3H3;4-7H,1-3H3;2*3-4H,1-2H3;2*2-5H,1H3;2*3-6H,1H3;2*3-6H,1-2H3;3-7H,2H2,1H3;2-4H,1H3;2*2-5H,8H2,1H3;7H,2-6H2,1H3;3-7H2,1-2H3;6H,2-5H2,1H3;2*3-4H,1-2H3;2-4H,1H3;5H,2-4H2,1H3;2*3-4H2,1-2H3.

What are the key properties of butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene)?

butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene) has a molecular weight of 3545.71 g/mol, XLogP of 69.20, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-tert-butyl-2-methylbenzene;4-[(3-chloro-2,5-dimethylphenyl)methyl]morpholine;1-chloro-3-ethyl-2,5-dimethylbenzene;1-chloro-4-methoxy-2,5-dimethylbenzene;2-chloro-3-methoxy-1,4-dimethylbenzene;1-chloro-2,4,5-trimethylbenzene;1,4-dichloro-2,5-dimethylbenzene;2,3-dichloro-1,4-dimethylbenzene;1,2-dichloro-4-methylbenzene;1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethylbenzene;ethylcyclopropane;heptane;1-isocyano-3-methylbenzene;1-isocyano-4-methylbenzene;3-methylaniline;4-methylaniline;methylcyclohexane;methylcyclopentane;3-methylthiophene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;N,N,4-trimethylaniline;bis(1,4-xylene) is sourced from PubChem (CID 167604205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).