1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene

C18H21Br — CID 55222765

IUPAC1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
SMILESCc1ccccc1CCC(Br)Cc1ccccc1C
InChIInChI=1S/C18H21Br/c1-14-7-3-5-9-16(14)11-12-18(19)13-17-10-6-4-8-15(17)2/h3-10,18H,11-13H2,1-2H3
InChIKeyWPCSPDNTDGSBIT-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.24
Rot. Bonds5

About 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene

1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene (PubChem CID 55222765) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
PubChem CID55222765
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
SMILESCc1ccccc1CCC(Br)Cc1ccccc1C
InChIInChI=1S/C18H21Br/c1-14-7-3-5-9-16(14)11-12-18(19)13-17-10-6-4-8-15(17)2/h3-10,18H,11-13H2,1-2H3
InChIKeyWPCSPDNTDGSBIT-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
CID 112656153
4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530266
1-(3,3-dimethoxypropyl)-2-methylbenzene
CID 102208154
1-(4-bromo-5-methylhexyl)-2-methylbenzene
CID 64508318
3-(2-methylphenyl)propan-1-one;zirconium
CID 174314352
3-(2-methylphenyl)propan-1-one;yttrium(3+)
CID 23600133
4,4-dimethyl-1-(2-methylphenyl)pentan-3-amine
CID 43175879
4-methyl-1-(2-methylphenyl)pentan-3-amine
CID 43175902
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
4-(2-methylphenyl)butan-2-ylhydrazine
CID 105282545
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
2-(2-bromo-4-phenylbutyl)-3-methylpyridine
CID 66453126

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene?
The IUPAC name of 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene (CID 55222765) is 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene?
The canonical SMILES for 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene is Cc1ccccc1CCC(Br)Cc1ccccc1C.
What is the InChIKey of 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene?
The InChIKey is WPCSPDNTDGSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-14-7-3-5-9-16(14)11-12-18(19)13-17-10-6-4-8-15(17)2/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene?
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene is sourced from PubChem (CID 55222765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).