1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene

C15H23BrO2 — CID 83153417

IUPAC1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(C)(CBr)C(C)C
InChIInChI=1S/C15H23BrO2/c1-12(2)15(3,11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3
InChIKeyIMOOJEVRMOFJCE-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.52
Rot. Bonds7

About 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene

1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene (PubChem CID 83153417) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
PubChem CID83153417
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(C)(CBr)C(C)C
InChIInChI=1S/C15H23BrO2/c1-12(2)15(3,11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3
InChIKeyIMOOJEVRMOFJCE-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(bromomethyl)-3-methylhexoxy]-2-methoxybenzene
CID 66050883
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
4-(2-methoxyphenoxy)-2-methyl-2-phenylbutan-1-amine
CID 82138274
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
2-cyclopropyl-4-(2-methoxyphenoxy)-2-methyl-N-propan-2-ylbutan-1-amine
CID 83150500
2-cyclopropyl-4-(2-methoxyphenoxy)-2-methylbutan-1-ol
CID 83150609
N-butyl-N-[3-(2-methoxyphenoxy)propyl]butan-1-amine
CID 5262106
4-(2-methoxyphenoxy)-2-methylbutan-1-ol
CID 66060440
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene
CID 83142159

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene?
The IUPAC name of 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene (CID 83153417) is 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene?
The canonical SMILES for 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene is COc1ccccc1OCCC(C)(CBr)C(C)C.
What is the InChIKey of 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene?
The InChIKey is IMOOJEVRMOFJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-12(2)15(3,11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene?
1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene has a molecular weight of 315.25 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene is sourced from PubChem (CID 83153417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).