1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene

C15H23BrO — CID 66041959

IUPAC1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)CCC(C)C
InChIInChI=1S/C15H23BrO/c1-12(2)8-9-13(11-16)10-14-6-4-5-7-15(14)17-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYIBXSPBPPMBWQR-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.68
Rot. Bonds7

About 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene

1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene (PubChem CID 66041959) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
PubChem CID66041959
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)CCC(C)C
InChIInChI=1S/C15H23BrO/c1-12(2)8-9-13(11-16)10-14-6-4-5-7-15(14)17-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYIBXSPBPPMBWQR-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
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-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
CID 103018527
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-(4-bromo-2-methylpentyl)-2-methoxybenzene
CID 64721690
2-[4-(bromomethyl)-5-(2-methoxyphenyl)pentyl]oxolane
CID 66042561
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
[(2R)-1-(2-methoxyphenyl)propan-2-yl]azanium
CID 7432380
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene (CID 66041959) is 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene is COc1ccccc1CC(CBr)CCC(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene?
The InChIKey is YIBXSPBPPMBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-12(2)8-9-13(11-16)10-14-6-4-5-7-15(14)17-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene?
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene has a molecular weight of 299.25 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene is sourced from PubChem (CID 66041959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).