1-[2-(bromomethyl)butoxy]-2-propoxybenzene

C14H21BrO2 — CID 64995150

IUPAC1-[2-(bromomethyl)butoxy]-2-propoxybenzene
SMILESCCCOc1ccccc1OCC(CC)CBr
InChIInChI=1S/C14H21BrO2/c1-3-9-16-13-7-5-6-8-14(13)17-11-12(4-2)10-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyFMEFHXIPQVBEBF-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.28
Rot. Bonds8

About 1-[2-(bromomethyl)butoxy]-2-propoxybenzene

1-[2-(bromomethyl)butoxy]-2-propoxybenzene (PubChem CID 64995150) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-2-propoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-2-propoxybenzene
PubChem CID64995150
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-[2-(bromomethyl)butoxy]-2-propoxybenzene
SMILESCCCOc1ccccc1OCC(CC)CBr
InChIInChI=1S/C14H21BrO2/c1-3-9-16-13-7-5-6-8-14(13)17-11-12(4-2)10-15/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyFMEFHXIPQVBEBF-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.28
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)butoxy]-2-chlorobenzene
CID 64995502
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
2-[2-(bromomethyl)butoxy]benzamide
CID 64995210
1-(bromomethyl)-2-propoxybenzene
CID 43141572
2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
CID 64995498
1-[2-(bromomethyl)butoxy]-4-ethyl-2-methoxybenzene
CID 107664512
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1-cyclopropyl-2-(2-propoxyphenoxy)ethanamine
CID 63913161
1-(2-propoxyphenyl)ethanol
CID 43503976
4-(2-propoxyphenoxy)butan-2-amine
CID 43118980
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-2-propoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-2-propoxybenzene (CID 64995150) is 1-[2-(bromomethyl)butoxy]-2-propoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-2-propoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-2-propoxybenzene is CCCOc1ccccc1OCC(CC)CBr.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-2-propoxybenzene?
The InChIKey is FMEFHXIPQVBEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-3-9-16-13-7-5-6-8-14(13)17-11-12(4-2)10-15/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-2-propoxybenzene?
1-[2-(bromomethyl)butoxy]-2-propoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-2-propoxybenzene is sourced from PubChem (CID 64995150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).