1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene

C217H251BrCl2F2N4O19S2 — CID 158517940

About 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene

1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene (PubChem CID 158517940) has the molecular formula C217H251BrCl2F2N4O19S2 and a molecular weight of 3472.34 g/mol. Its IUPAC name is 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene.

Molecular Properties

• Compound Name: 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene
• PubChem CID: 158517940
• Molecular Formula: C217H251BrCl2F2N4O19S2
• Molecular Weight: 3472.34 g/mol
• Exact Mass: 3467.68
• IUPAC Name: 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene
• SMILES: CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C)c1.CC(=O)c1ccccc1.COc1cc([N+](=O)[O-])ccc1C.COc1ccc(C)c(OC)c1.COc1ccc(C)cc1.COc1ccc(C)cc1OC.COc1ccc(Cl)cc1C.COc1ccc(OC)c(C)c1.COc1ccccc1C.CSc1cccc(C)c1.CSc1ccccc1C.Cc1c(F)cccc1F.Cc1ccc(Br)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc(N)cc1.Cc1ccc(Oc2ccccc2)cc1.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)OCO2.Cc1cccc(C#N)c1.Cc1cccc(C)c1C.Cc1cccc(Cl)c1.Cc1cccc2ccccc12
• InChI: InChI=1S/C13H12O.C11H10.C10H12.C10H14.C9H13N.3C9H12O2.3C9H10O.C9H12.C8H9Br.C8H9ClO.C8H9NO3.C8H7N.C8H8O2.2C8H10O.C8H8O.2C8H10S.C7H7Cl.C7H6F2.C7H9N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-5-6-9-3-2-4-10(9)7-8;1-8(2)10-6-4-9(3)5-7-10;1-8-4-6-9(7-5-8)10(2)3;1-7-6-8(10-2)4-5-9(7)11-3;1-7-4-5-8(10-2)6-9(7)11-3;1-7-4-5-8(10-2)9(6-7)11-3;2*1-7-3-5-9(6-4-7)8(2)10;1-7-4-3-5-9(6-7)8(2)10;1-7-5-4-6-8(2)9(7)3;1-6-3-4-8(9)7(2)5-6;1-6-5-7(9)3-4-8(6)10-2;1-6-3-4-7(9(10)11)5-8(6)12-2;1-7-3-2-4-8(5-7)6-9;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)9-2;1-7(9)8-5-3-2-4-6-8;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-6-3-2-4-7(8)5-6;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6/h2-10H,1H3;2-8H,1H3;5-7H,2-4H2,1H3;4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;3*3-6H,1-2H3;4-6H,1-3H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-5H,1H3;2-4H,5H2,1H3;2*3-6H,1-2H3;2-6H,1H3;2*3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2-5H,8H2,1H3
• InChIKey: HLVYRNLAANBSJW-UHFFFAOYSA-N
• XLogP: 58.89
• TPSA: 284.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3472.34
LogP ≤ 5	58.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?

The IUPAC name of 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene (CID 158517940) is 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene.

What is the SMILES notation for 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?

The canonical SMILES for 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene is CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1cccc(C)c1.CC(=O)c1ccccc1.COc1cc([N+](=O)[O-])ccc1C.COc1ccc(C)c(OC)c1.COc1ccc(C)cc1.COc1ccc(C)cc1OC.COc1ccc(Cl)cc1C.COc1ccc(OC)c(C)c1.COc1ccccc1C.CSc1cccc(C)c1.CSc1ccccc1C.Cc1c(F)cccc1F.Cc1ccc(Br)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc(N)cc1.Cc1ccc(Oc2ccccc2)cc1.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)OCO2.Cc1cccc(C#N)c1.Cc1cccc(C)c1C.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.

What is the InChIKey of 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?

The InChIKey is HLVYRNLAANBSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C11H10.C10H12.C10H14.C9H13N.3C9H12O2.3C9H10O.C9H12.C8H9Br.C8H9ClO.C8H9NO3.C8H7N.C8H8O2.2C8H10O.C8H8O.2C8H10S.C7H7Cl.C7H6F2.C7H9N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-5-6-9-3-2-4-10(9)7-8;1-8(2)10-6-4-9(3)5-7-10;1-8-4-6-9(7-5-8)10(2)3;1-7-6-8(10-2)4-5-9(7)11-3;1-7-4-5-8(10-2)6-9(7)11-3;1-7-4-5-8(10-2)9(6-7)11-3;2*1-7-3-5-9(6-4-7)8(2)10;1-7-4-3-5-9(6-7)8(2)10;1-7-5-4-6-8(2)9(7)3;1-6-3-4-8(9)7(2)5-6;1-6-5-7(9)3-4-8(6)10-2;1-6-3-4-7(9(10)11)5-8(6)12-2;1-7-3-2-4-8(5-7)6-9;1-6-2-3-7-8(4-6)10-5-9-7;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)9-2;1-7(9)8-5-3-2-4-6-8;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-6-3-2-4-7(8)5-6;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6/h2-10H,1H3;2-8H,1H3;5-7H,2-4H2,1H3;4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;3*3-6H,1-2H3;4-6H,1-3H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-5H,1H3;2-4H,5H2,1H3;2*3-6H,1-2H3;2-6H,1H3;2*3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2-5H,8H2,1H3.

What are the key properties of 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene?

1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene has a molecular weight of 3472.34 g/mol, XLogP of 58.89, 21 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2,4-dimethylbenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-3-methylbenzene;1,3-difluoro-2-methylbenzene;1,2-dimethoxy-4-methylbenzene;1,4-dimethoxy-2-methylbenzene;2,4-dimethoxy-1-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methoxy-1-methyl-4-nitrobenzene;4-methylaniline;5-methyl-1,3-benzodioxole;3-methylbenzonitrile;5-methyl-2,3-dihydro-1H-indene;1-methyl-2-methylsulfanylbenzene;1-methyl-3-methylsulfanylbenzene;1-methylnaphthalene;1-methyl-4-phenoxybenzene;1-(3-methylphenyl)ethanone;bis(1-(4-methylphenyl)ethanone);1-methyl-4-propan-2-ylbenzene;1-phenylethanone;N,N,4-trimethylaniline;1,2,3-trimethylbenzene is sourced from PubChem (CID 158517940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).