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

C16H17BrO — CID 63437164

IUPAC1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17BrO/c1-12-3-5-13(6-4-12)11-16(17)14-7-9-15(18-2)10-8-14/h3-10,16H,11H2,1-2H3
InChIKeyQNPBIOMBVNCNKV-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.68
Rot. Bonds4

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

1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene (PubChem CID 63437164) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
PubChem CID63437164
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Name1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17BrO/c1-12-3-5-13(6-4-12)11-16(17)14-7-9-15(18-2)10-8-14/h3-10,16H,11H2,1-2H3
InChIKeyQNPBIOMBVNCNKV-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.68
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-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
CID 79691202
1-(113C)methoxy-4-methylbenzene
CID 166176950
4-[2-bromo-2-(4-methylphenyl)ethyl]-1,2-dichlorobenzene
CID 63437434
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole
CID 114034096
1-methoxy-4-methylbenzene;propane
CID 142064987
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene (CID 63437164) is 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene is COc1ccc(C(Br)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene?
The InChIKey is QNPBIOMBVNCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c1-12-3-5-13(6-4-12)11-16(17)14-7-9-15(18-2)10-8-14/h3-10,16H,11H2,1-2H3.
What are the key properties of 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene?
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene has a molecular weight of 305.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 63437164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).