1-benzyl-4-methylbenzene;toluene

C21H22 — CID 144690555

IUPAC1-benzyl-4-methylbenzene;toluene
SMILESCc1ccc(Cc2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C14H14.C7H8/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-5-3-2-4-6-7/h2-10H,11H2,1H3;2-6H,1H3
InChIKeySPAXRJCDLPDPJE-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.58
Rot. Bonds2

About 1-benzyl-4-methylbenzene;toluene

1-benzyl-4-methylbenzene;toluene (PubChem CID 144690555) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-benzyl-4-methylbenzene;toluene.

Molecular Properties

Compound Name1-benzyl-4-methylbenzene;toluene
PubChem CID144690555
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-benzyl-4-methylbenzene;toluene
SMILESCc1ccc(Cc2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C14H14.C7H8/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-5-3-2-4-6-7/h2-10H,11H2,1H3;2-6H,1H3
InChIKeySPAXRJCDLPDPJE-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 90753545
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CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
ethane;ethene;1-methyl-4-[(4-phenylphenyl)methyl]benzene;propane;toluene
CID 143037410
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1,4-bis(4-benzylphenyl)benzene
CID 58251041
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;toluene
CID 70469901
phenyl(113C)methylbenzene
CID 11194569
ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
CID 159108053
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylbenzene;toluene?
The IUPAC name of 1-benzyl-4-methylbenzene;toluene (CID 144690555) is 1-benzyl-4-methylbenzene;toluene.
What is the SMILES notation for 1-benzyl-4-methylbenzene;toluene?
The canonical SMILES for 1-benzyl-4-methylbenzene;toluene is Cc1ccc(Cc2ccccc2)cc1.Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-methylbenzene;toluene?
The InChIKey is SPAXRJCDLPDPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C7H8/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-5-3-2-4-6-7/h2-10H,11H2,1H3;2-6H,1H3.
What are the key properties of 1-benzyl-4-methylbenzene;toluene?
1-benzyl-4-methylbenzene;toluene has a molecular weight of 274.41 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylbenzene;toluene is sourced from PubChem (CID 144690555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).