2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene

C17H19Br — CID 63531076

IUPAC2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1cccc(C(Br)Cc2cc(C)ccc2C)c1
InChIInChI=1S/C17H19Br/c1-12-5-4-6-15(9-12)17(18)11-16-10-13(2)7-8-14(16)3/h4-10,17H,11H2,1-3H3
InChIKeyONSVYOSIAIIPHA-UHFFFAOYSA-N
MW303.24 g/mol
LogP5.29
Rot. Bonds3

About 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene

2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene (PubChem CID 63531076) has the molecular formula C17H19Br and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
PubChem CID63531076
Molecular FormulaC17H19Br
Molecular Weight303.24 g/mol
Exact Mass302.07
IUPAC Name2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1cccc(C(Br)Cc2cc(C)ccc2C)c1
InChIInChI=1S/C17H19Br/c1-12-5-4-6-15(9-12)17(18)11-16-10-13(2)7-8-14(16)3/h4-10,17H,11H2,1-3H3
InChIKeyONSVYOSIAIIPHA-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.24
LogP ≤ 55.29
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

1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
CID 63439713
2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
CID 79206222
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
CID 65152403
2-(3-bromophenyl)-3-(2,5-dimethylphenyl)propan-1-amine
CID 79442545
3-(5-fluoro-2-methylphenyl)-2-(3-methylphenyl)propan-1-ol
CID 105375965
2-(4-bromo-4-phenylbutyl)-1,4-dimethylbenzene
CID 64508120
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 63544772
2-bromo-1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-4-chlorobenzene
CID 107993440

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene (CID 63531076) is 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene is Cc1cccc(C(Br)Cc2cc(C)ccc2C)c1.
What is the InChIKey of 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene?
The InChIKey is ONSVYOSIAIIPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br/c1-12-5-4-6-15(9-12)17(18)11-16-10-13(2)7-8-14(16)3/h4-10,17H,11H2,1-3H3.
What are the key properties of 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene?
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene has a molecular weight of 303.24 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63531076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).