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

C17H18ClI — CID 114029595

IUPAC1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCc1ccc(CC(Cl)c2cccc(C)c2I)cc1C
InChIInChI=1S/C17H18ClI/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3
InChIKeyHUTJFBLBANRLIT-UHFFFAOYSA-N
MW384.69 g/mol
LogP5.74
Rot. Bonds3

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

1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene (PubChem CID 114029595) has the molecular formula C17H18ClI and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
PubChem CID114029595
Molecular FormulaC17H18ClI
Molecular Weight384.69 g/mol
Exact Mass384.01
IUPAC Name1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCc1ccc(CC(Cl)c2cccc(C)c2I)cc1C
InChIInChI=1S/C17H18ClI/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3
InChIKeyHUTJFBLBANRLIT-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluoro-3-methylbenzene
CID 81477618
1-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methylbenzene
CID 107099889
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 113403141
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2,5-dimethylthiophene
CID 63432504
1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
CID 114029596
1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538146
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115482897
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene (CID 114029595) is 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene is Cc1ccc(CC(Cl)c2cccc(C)c2I)cc1C.
What is the InChIKey of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene?
The InChIKey is HUTJFBLBANRLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClI/c1-11-7-8-14(9-13(11)3)10-16(18)15-6-4-5-12(2)17(15)19/h4-9,16H,10H2,1-3H3.
What are the key properties of 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene?
1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene has a molecular weight of 384.69 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-iodo-3-methylbenzene is sourced from PubChem (CID 114029595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).