2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene

C18H21Br — CID 64508120

IUPAC2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CCCC(Br)c2ccccc2)c1
InChIInChI=1S/C18H21Br/c1-14-11-12-15(2)17(13-14)9-6-10-18(19)16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3
InChIKeyWCSXGRZHCAOXIY-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.76
Rot. Bonds5

About 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene

2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene (PubChem CID 64508120) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
PubChem CID64508120
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CCCC(Br)c2ccccc2)c1
InChIInChI=1S/C18H21Br/c1-14-11-12-15(2)17(13-14)9-6-10-18(19)16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3
InChIKeyWCSXGRZHCAOXIY-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
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

2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
1-(4-bromo-4-phenylbutyl)-4-chloro-2-fluorobenzene
CID 114860167
bromo-[6-(2,5-dimethylphenyl)hexyl]-dimethyl-λ4-sulfane
CID 58078184
3-(3-bromo-3-phenylpropyl)-4-methylpyridine
CID 66273189
1-(4-bromo-5-methylhexyl)-2-methylbenzene
CID 64508318
2-(4-bromo-5-methylhexyl)-1-methoxy-4-methylbenzene
CID 64509437
2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
CID 106882583
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
4-[(2,5-dimethylphenyl)methylamino]-4-phenylbutan-1-ol
CID 111449763
CID 68534782
CID 68534782
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene (CID 64508120) is 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene is Cc1ccc(C)c(CCCC(Br)c2ccccc2)c1.
What is the InChIKey of 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene?
The InChIKey is WCSXGRZHCAOXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-14-11-12-15(2)17(13-14)9-6-10-18(19)16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,6,9-10H2,1-2H3.
What are the key properties of 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene?
2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene is sourced from PubChem (CID 64508120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).