4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene

C20H25Cl — CID 115482897

IUPAC4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
SMILESCCc1ccc(C(Cl)Cc2ccc(C)c(C)c2)cc1CC
InChIInChI=1S/C20H25Cl/c1-5-17-9-10-19(13-18(17)6-2)20(21)12-16-8-7-14(3)15(4)11-16/h7-11,13,20H,5-6,12H2,1-4H3
InChIKeyDNXSTVQWKGSAHB-UHFFFAOYSA-N
MW300.87 g/mol
LogP5.95
Rot. Bonds5

About 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene

4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene (PubChem CID 115482897) has the molecular formula C20H25Cl and a molecular weight of 300.87 g/mol. Its IUPAC name is 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
PubChem CID115482897
Molecular FormulaC20H25Cl
Molecular Weight300.87 g/mol
Exact Mass300.16
IUPAC Name4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
SMILESCCc1ccc(C(Cl)Cc2ccc(C)c(C)c2)cc1CC
InChIInChI=1S/C20H25Cl/c1-5-17-9-10-19(13-18(17)6-2)20(21)12-16-8-7-14(3)15(4)11-16/h7-11,13,20H,5-6,12H2,1-4H3
InChIKeyDNXSTVQWKGSAHB-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.87
LogP ≤ 55.95
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-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-1-methylbenzene
CID 55224820
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1-fluorobenzene
CID 82880182
6-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431085
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]thiophene
CID 63520389
4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
CID 115482880
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
2-(3,4-dichlorophenyl)-1-(3,4-diethylphenyl)ethanol
CID 115482625

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene (CID 115482897) is 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene is CCc1ccc(C(Cl)Cc2ccc(C)c(C)c2)cc1CC.
What is the InChIKey of 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene?
The InChIKey is DNXSTVQWKGSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl/c1-5-17-9-10-19(13-18(17)6-2)20(21)12-16-8-7-14(3)15(4)11-16/h7-11,13,20H,5-6,12H2,1-4H3.
What are the key properties of 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene?
4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene has a molecular weight of 300.87 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene is sourced from PubChem (CID 115482897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).