1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene

C17H27BrO — CID 114210581

IUPAC1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCCC(C)(C)C)cc1
InChIInChI=1S/C17H27BrO/c1-17(2,3)11-5-6-15(13-18)12-14-7-9-16(19-4)10-8-14/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyBBBOETHSTCXRGD-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.47
Rot. Bonds7

About 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene

1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene (PubChem CID 114210581) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
PubChem CID114210581
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCCC(C)(C)C)cc1
InChIInChI=1S/C17H27BrO/c1-17(2,3)11-5-6-15(13-18)12-14-7-9-16(19-4)10-8-14/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyBBBOETHSTCXRGD-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.47
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)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene
CID 114271571
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
CID 114193331
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
CID 66042083
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
2-(4-methoxyphenyl)-6,6-dimethylheptan-2-ol
CID 114209720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene (CID 114210581) is 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene is COc1ccc(CC(CBr)CCCC(C)(C)C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene?
The InChIKey is BBBOETHSTCXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-17(2,3)11-5-6-15(13-18)12-14-7-9-16(19-4)10-8-14/h7-10,15H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene?
1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene has a molecular weight of 327.31 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene is sourced from PubChem (CID 114210581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).