1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene

C18H21BrO — CID 66043142

IUPAC1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene
SMILESCc1ccccc1CC(CBr)CCOc1ccccc1
InChIInChI=1S/C18H21BrO/c1-15-7-5-6-8-17(15)13-16(14-19)11-12-20-18-9-3-2-4-10-18/h2-10,16H,11-14H2,1H3
InChIKeyRGJRPZBHTZQKOU-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.02
Rot. Bonds7

About 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene

1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene (PubChem CID 66043142) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene
PubChem CID66043142
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene
SMILESCc1ccccc1CC(CBr)CCOc1ccccc1
InChIInChI=1S/C18H21BrO/c1-15-7-5-6-8-17(15)13-16(14-19)11-12-20-18-9-3-2-4-10-18/h2-10,16H,11-14H2,1H3
InChIKeyRGJRPZBHTZQKOU-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.02
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

4-(4-bromophenoxy)-2-[(2-methylphenyl)methyl]butan-1-ol
CID 66058675
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1-[2-(bromomethyl)-5-ethoxypentyl]-2-methylbenzene
CID 66041741
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
CID 66041139
1-(3-bromo-2-fluoropropyl)-2-methylbenzene
CID 122239723
1-(5-fluoro-2-methylphenyl)-N-methyl-4-phenoxybutan-2-amine
CID 105373609
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
1-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984618
1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
CID 66042556
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene (CID 66043142) is 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene is Cc1ccccc1CC(CBr)CCOc1ccccc1.
What is the InChIKey of 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene?
The InChIKey is RGJRPZBHTZQKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-15-7-5-6-8-17(15)13-16(14-19)11-12-20-18-9-3-2-4-10-18/h2-10,16H,11-14H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene?
1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene has a molecular weight of 333.27 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-phenoxybutyl]-2-methylbenzene is sourced from PubChem (CID 66043142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).