1-butyl-2-(4-methylphenyl)benzene

C17H20 — CID 58626581

IUPAC1-butyl-2-(4-methylphenyl)benzene
SMILESCCCCc1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C17H20/c1-3-4-7-15-8-5-6-9-17(15)16-12-10-14(2)11-13-16/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeySIURNZILLUEHGU-UHFFFAOYSA-N
MW224.35 g/mol
LogP5.00
Rot. Bonds4

About 1-butyl-2-(4-methylphenyl)benzene

1-butyl-2-(4-methylphenyl)benzene (PubChem CID 58626581) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-butyl-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-butyl-2-(4-methylphenyl)benzene
PubChem CID58626581
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-butyl-2-(4-methylphenyl)benzene
SMILESCCCCc1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C17H20/c1-3-4-7-15-8-5-6-9-17(15)16-12-10-14(2)11-13-16/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeySIURNZILLUEHGU-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.35
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methylphenyl)benzene?
The IUPAC name of 1-butyl-2-(4-methylphenyl)benzene (CID 58626581) is 1-butyl-2-(4-methylphenyl)benzene.
What is the SMILES notation for 1-butyl-2-(4-methylphenyl)benzene?
The canonical SMILES for 1-butyl-2-(4-methylphenyl)benzene is CCCCc1ccccc1-c1ccc(C)cc1.
What is the InChIKey of 1-butyl-2-(4-methylphenyl)benzene?
The InChIKey is SIURNZILLUEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20/c1-3-4-7-15-8-5-6-9-17(15)16-12-10-14(2)11-13-16/h5-6,8-13H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-2-(4-methylphenyl)benzene?
1-butyl-2-(4-methylphenyl)benzene has a molecular weight of 224.35 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-methylphenyl)benzene is sourced from PubChem (CID 58626581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).