1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene

C16H17BrO — CID 63437571

IUPAC1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
SMILESCOc1cccc(CC(Br)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17BrO/c1-12-6-8-14(9-7-12)16(17)11-13-4-3-5-15(10-13)18-2/h3-10,16H,11H2,1-2H3
InChIKeyWLYSFOCPCQXXQA-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.68
Rot. Bonds4

About 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene (PubChem CID 63437571) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
PubChem CID63437571
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Name1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
SMILESCOc1cccc(CC(Br)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17BrO/c1-12-6-8-14(9-7-12)16(17)11-13-4-3-5-15(10-13)18-2/h3-10,16H,11H2,1-2H3
InChIKeyWLYSFOCPCQXXQA-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-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
1-[2-bromo-2-(4-butan-2-ylphenyl)ethyl]-3-methoxybenzene
CID 63438806
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
1-[2-bromo-2-(3-iodophenyl)ethyl]-3-methoxybenzene
CID 55224846
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466
2-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-chlorobenzene
CID 107993414
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447610
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-5-methyl-1-benzofuran
CID 63543642

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene (CID 63437571) is 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene is COc1cccc(CC(Br)c2ccc(C)cc2)c1.
What is the InChIKey of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene?
The InChIKey is WLYSFOCPCQXXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c1-12-6-8-14(9-7-12)16(17)11-13-4-3-5-15(10-13)18-2/h3-10,16H,11H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene?
1-[1-bromo-2-(3-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-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 63437571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).