1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene

C162H182Cl3F6N5O5+2 — CID 159067570

IUPAC1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCC1CCCCC1.CC1Cc2ccccc2C1.COc1ccc(C)cc1.Cc1cc[n+](O)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc2ccccc2c1.Cc1ccc[n+](O)c1.Cc1cccc(C#N)c1.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1Cl.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C13H12.2C11H10.C11H16.C10H12.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.3C7H7Cl.C7H8O.C7H14.C7H8.2C6H8NO.2C6H7N/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9-4-2-3-5-10(9)7-8;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h2-10H,1H3;2*2-8H,1H3;5-8H,1-4H3;2-5,8H,6-7H2,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-5,8H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5,8H,1H3;2*2-5H,1H3/q;;;;;;;;;;;;;;;;2*+1;;
InChIKeyQANNHUIEKPHZAO-UHFFFAOYSA-N
MW2499.61 g/mol
LogP45.80
Rot. Bonds3

About 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene

1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene (PubChem CID 159067570) has the molecular formula C162H182Cl3F6N5O5+2 and a molecular weight of 2499.61 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
PubChem CID159067570
Molecular FormulaC162H182Cl3F6N5O5+2
Molecular Weight2499.61 g/mol
Exact Mass2496.31
IUPAC Name1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCC1CCCCC1.CC1Cc2ccccc2C1.COc1ccc(C)cc1.Cc1cc[n+](O)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc2ccccc2c1.Cc1ccc[n+](O)c1.Cc1cccc(C#N)c1.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1Cl.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C13H12.2C11H10.C11H16.C10H12.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.3C7H7Cl.C7H8O.C7H14.C7H8.2C6H8NO.2C6H7N/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9-4-2-3-5-10(9)7-8;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h2-10H,1H3;2*2-8H,1H3;5-8H,1-4H3;2-5,8H,6-7H2,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-5,8H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5,8H,1H3;2*2-5H,1H3/q;;;;;;;;;;;;;;;;2*+1;;
InChIKeyQANNHUIEKPHZAO-UHFFFAOYSA-N
XLogP45.80
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms181
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002499.61
LogP ≤ 545.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene with MolForge

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Related Compounds

1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)
CID 157315613
1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
CID 158228650

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene (CID 159067570) is 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene is CC1CCCCC1.CC1Cc2ccccc2C1.COc1ccc(C)cc1.Cc1cc[n+](O)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(O)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc2ccccc2c1.Cc1ccc[n+](O)c1.Cc1cccc(C#N)c1.Cc1cccc(Cl)c1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1Cl.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?
The InChIKey is QANNHUIEKPHZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2C11H10.C11H16.C10H12.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.3C7H7Cl.C7H8O.C7H14.C7H8.2C6H8NO.2C6H7N/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-9-4-2-3-5-10(9)7-8;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h2-10H,1H3;2*2-8H,1H3;5-8H,1-4H3;2-5,8H,6-7H2,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-5,8H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5,8H,1H3;2*2-5H,1H3/q;;;;;;;;;;;;;;;;2*+1;;.
What are the key properties of 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?
1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene has a molecular weight of 2499.61 g/mol, XLogP of 45.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-hydroxy-3-methylpyridin-1-ium;1-hydroxy-4-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;4-methylphenol;1-methyl-4-phenylbenzene;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene is sourced from PubChem (CID 159067570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).