1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene

C169H243Cl3F4N6O6 — CID 159217127

About 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene

1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene (PubChem CID 159217127) has the molecular formula C169H243Cl3F4N6O6 and a molecular weight of 2637.19 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene
• PubChem CID: 159217127
• Molecular Formula: C169H243Cl3F4N6O6
• Molecular Weight: 2637.19 g/mol
• Exact Mass: 2633.79
• IUPAC Name: 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene
• SMILES: C.C.C.C.C.C=Cc1cc(C(C)C)ccc1F.C=Cc1ccc(C(C)C)cc1.CC(C)OCc1cccc(C(C)C)c1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(=O)N2CCCC2)c(F)c1.CC(C)c1ccc(Cl)c(C(N)=O)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1F.CCC(=O)c1ccc(C(C)C)cc1Cl.CNC(=O)c1cc(F)cc(C(C)C)c1.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1N.Cc1cc(C(C)C)ccc1N.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C14H18FNO.C13H20O.C12H15ClO.C12H18O.C11H14FNO.C11H13F.C11H17N.C11H14.C10H12ClNO.C10H13Cl.2C10H15N.2C10H14.C9H11F.5CH4/c1-10(2)11-5-6-12(13(15)9-11)14(17)16-7-3-4-8-16;1-10(2)13-7-5-6-12(8-13)9-14-11(3)4;1-4-12(14)10-6-5-9(8(2)3)7-11(10)13;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-4-9-7-10(8(2)3)5-6-11(9)12;1-9(2)10-6-5-7-11(8-10)12(3)4;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;3*1-7(2)9-4-5-10(11)8(3)6-9;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-5-3-4-6-9(8)10;;;;;/h5-6,9-10H,3-4,7-8H2,1-2H3;5-8,10-11H,9H2,1-4H3;5-8H,4H2,1-3H3;5-10H,1-4H3;4-7H,1-3H3,(H,13,14);4-8H,1H2,2-3H3;5-9H,1-4H3;4-9H,1H2,2-3H3;3-6H,1-2H3,(H2,12,13);4-7H,1-3H3;2*4-7H,11H2,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;5*1H4
• InChIKey: KRFGCMSDBYBTKE-UHFFFAOYSA-N
• XLogP: 50.90
• TPSA: 183.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2637.19
LogP ≤ 5	50.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene?

The IUPAC name of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene (CID 159217127) is 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene.

What is the SMILES notation for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene?

The canonical SMILES for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene is C.C.C.C.C.C=Cc1cc(C(C)C)ccc1F.C=Cc1ccc(C(C)C)cc1.CC(C)OCc1cccc(C(C)C)c1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1ccc(C(=O)N2CCCC2)c(F)c1.CC(C)c1ccc(Cl)c(C(N)=O)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1F.CCC(=O)c1ccc(C(C)C)cc1Cl.CNC(=O)c1cc(F)cc(C(C)C)c1.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1N.Cc1cc(C(C)C)ccc1N.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.

What is the InChIKey of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene?

The InChIKey is KRFGCMSDBYBTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO.C13H20O.C12H15ClO.C12H18O.C11H14FNO.C11H13F.C11H17N.C11H14.C10H12ClNO.C10H13Cl.2C10H15N.2C10H14.C9H11F.5CH4/c1-10(2)11-5-6-12(13(15)9-11)14(17)16-7-3-4-8-16;1-10(2)13-7-5-6-12(8-13)9-14-11(3)4;1-4-12(14)10-6-5-9(8(2)3)7-11(10)13;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-4-9-7-10(8(2)3)5-6-11(9)12;1-9(2)10-6-5-7-11(8-10)12(3)4;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;3*1-7(2)9-4-5-10(11)8(3)6-9;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-5-3-4-6-9(8)10;;;;;/h5-6,9-10H,3-4,7-8H2,1-2H3;5-8,10-11H,9H2,1-4H3;5-8H,4H2,1-3H3;5-10H,1-4H3;4-7H,1-3H3,(H,13,14);4-8H,1H2,2-3H3;5-9H,1-4H3;4-9H,1H2,2-3H3;3-6H,1-2H3,(H2,12,13);4-7H,1-3H3;2*4-7H,11H2,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;5*1H4.

What are the key properties of 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene?

1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene has a molecular weight of 2637.19 g/mol, XLogP of 50.90, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;methane;bis(2-methyl-4-propan-2-ylaniline);bis(1-methyl-4-propan-2-ylbenzene);1-propan-2-yl-3-propan-2-yloxybenzene;1-propan-2-yl-3-(propan-2-yloxymethyl)benzene is sourced from PubChem (CID 159217127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).