1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene

C16H16BrClO — CID 114028164

IUPAC1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
SMILESCOc1ccccc1CC(Br)c1ccc(Cl)cc1C
InChIInChI=1S/C16H16BrClO/c1-11-9-13(18)7-8-14(11)15(17)10-12-5-3-4-6-16(12)19-2/h3-9,15H,10H2,1-2H3
InChIKeyOZTVIAHGQGJLCK-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.34
Rot. Bonds4

About 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene (PubChem CID 114028164) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
PubChem CID114028164
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene
SMILESCOc1ccccc1CC(Br)c1ccc(Cl)cc1C
InChIInChI=1S/C16H16BrClO/c1-11-9-13(18)7-8-14(11)15(17)10-12-5-3-4-6-16(12)19-2/h3-9,15H,10H2,1-2H3
InChIKeyOZTVIAHGQGJLCK-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,3,4-trifluorobenzene
CID 79756553
4-chloro-1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63542835
2-[1-bromo-2-(2-methoxyphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63443300
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461469
3-[1-bromo-2-(2-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 63445258
1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105399972
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 62608604
1-(5-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)ethanol
CID 55151769
5-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylaniline
CID 43755227
4-[1-bromo-2-(2-methoxyphenyl)ethyl]-1,2-difluorobenzene
CID 63440149
2-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-amine
CID 103049616

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene (CID 114028164) is 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene is COc1ccccc1CC(Br)c1ccc(Cl)cc1C.
What is the InChIKey of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene?
The InChIKey is OZTVIAHGQGJLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11-9-13(18)7-8-14(11)15(17)10-12-5-3-4-6-16(12)19-2/h3-9,15H,10H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene?
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene has a molecular weight of 339.66 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-methoxyphenyl)ethyl]-4-chloro-2-methylbenzene is sourced from PubChem (CID 114028164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).