2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene

C17H18BrCl — CID 82891114

IUPAC2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(CC(Br)c2cc(Cl)ccc2C)cc1C
InChIInChI=1S/C17H18BrCl/c1-11-4-6-14(8-13(11)3)9-17(18)16-10-15(19)7-5-12(16)2/h4-8,10,17H,9H2,1-3H3
InChIKeyHBHDWDRPLCJHTA-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.94
Rot. Bonds3

About 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene

2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene (PubChem CID 82891114) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
PubChem CID82891114
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(CC(Br)c2cc(Cl)ccc2C)cc1C
InChIInChI=1S/C17H18BrCl/c1-11-4-6-14(8-13(11)3)9-17(18)16-10-15(19)7-5-12(16)2/h4-8,10,17H,9H2,1-3H3
InChIKeyHBHDWDRPLCJHTA-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 55.94
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-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890576
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
CID 63542384
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-1,4-dimethylbenzene
CID 63441847
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
CID 79808976
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-5-methylpyridine
CID 82890690
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-5-chlorofuran
CID 106689774
1-(2-bromo-4-chlorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 107988881
4-[2-bromo-2-(4-chloro-3-fluorophenyl)ethyl]-1,2-dimethylbenzene
CID 107993381

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene (CID 82891114) is 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene is Cc1ccc(CC(Br)c2cc(Cl)ccc2C)cc1C.
What is the InChIKey of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene?
The InChIKey is HBHDWDRPLCJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-11-4-6-14(8-13(11)3)9-17(18)16-10-15(19)7-5-12(16)2/h4-8,10,17H,9H2,1-3H3.
What are the key properties of 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene?
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene has a molecular weight of 337.69 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene is sourced from PubChem (CID 82891114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).