4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane

C15H21BrO2 — CID 65004786

IUPAC4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
SMILESCCc1ccccc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H21BrO2/c1-2-13-5-3-4-6-14(13)18-12-15(11-16)7-9-17-10-8-15/h3-6H,2,7-12H2,1H3
InChIKeyWCOULIVWSAYGAW-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.82
Rot. Bonds5

About 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane

4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane (PubChem CID 65004786) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
PubChem CID65004786
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
SMILESCCc1ccccc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H21BrO2/c1-2-13-5-3-4-6-14(13)18-12-15(11-16)7-9-17-10-8-15/h3-6H,2,7-12H2,1H3
InChIKeyWCOULIVWSAYGAW-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.82
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-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-ethoxybenzene
CID 65008523
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
CID 65004282
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
CID 65004434
2-[[4-(aminomethyl)oxan-4-yl]methoxy]aniline
CID 117095489
4-(bromomethyl)-4-[(2-methylphenyl)methylsulfonylmethyl]oxane
CID 65004873
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
4-(bromomethyl)-4-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]oxane
CID 65004732

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane (CID 65004786) is 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane is CCc1ccccc1OCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane?
The InChIKey is WCOULIVWSAYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-2-13-5-3-4-6-14(13)18-12-15(11-16)7-9-17-10-8-15/h3-6H,2,7-12H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane?
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane has a molecular weight of 313.23 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane is sourced from PubChem (CID 65004786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).