1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene

C14H21BrO2 — CID 65011814

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
SMILESCCOc1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C14H21BrO2/c1-4-16-13-7-5-6-8-14(13)17-10-12(9-15)11(2)3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKJSCIJLDBDIRMI-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.13
Rot. Bonds7

About 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene

1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene (PubChem CID 65011814) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
PubChem CID65011814
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
SMILESCCOc1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C14H21BrO2/c1-4-16-13-7-5-6-8-14(13)17-10-12(9-15)11(2)3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKJSCIJLDBDIRMI-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.13
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-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
CID 65012453
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
8-[2-(bromomethyl)-3-methylbutoxy]-2-methylquinoline
CID 65012115
1-bromo-N-[2-(2-ethoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 114009978
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
1-(2-ethoxyphenoxy)butan-2-ol
CID 60878017
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene (CID 65011814) is 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene is CCOc1ccccc1OCC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene?
The InChIKey is KJSCIJLDBDIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-4-16-13-7-5-6-8-14(13)17-10-12(9-15)11(2)3/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene is sourced from PubChem (CID 65011814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).