1,2-dibenzyl-3-methylbenzene

C21H20 — CID 3034397

IUPAC1,2-dibenzyl-3-methylbenzene
SMILESCc1cccc(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3
InChIKeyPKQYSCBUFZOAPE-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.18
Rot. Bonds4

About 1,2-dibenzyl-3-methylbenzene

1,2-dibenzyl-3-methylbenzene (PubChem CID 3034397) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1,2-dibenzyl-3-methylbenzene.

Molecular Properties

Compound Name1,2-dibenzyl-3-methylbenzene
PubChem CID3034397
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name1,2-dibenzyl-3-methylbenzene
SMILESCc1cccc(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3
InChIKeyPKQYSCBUFZOAPE-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-3-methylbenzene?
The IUPAC name of 1,2-dibenzyl-3-methylbenzene (CID 3034397) is 1,2-dibenzyl-3-methylbenzene.
What is the SMILES notation for 1,2-dibenzyl-3-methylbenzene?
The canonical SMILES for 1,2-dibenzyl-3-methylbenzene is Cc1cccc(Cc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 1,2-dibenzyl-3-methylbenzene?
The InChIKey is PKQYSCBUFZOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-17-9-8-14-20(15-18-10-4-2-5-11-18)21(17)16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3.
What are the key properties of 1,2-dibenzyl-3-methylbenzene?
1,2-dibenzyl-3-methylbenzene has a molecular weight of 272.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-3-methylbenzene is sourced from PubChem (CID 3034397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).