2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane

C15H21BrO2 — CID 55057373

IUPAC2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
SMILESCCOc1ccc(C)cc1C(Br)C1CCCCO1
InChIInChI=1S/C15H21BrO2/c1-3-17-13-8-7-11(2)10-12(13)15(16)14-6-4-5-9-18-14/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyGUSKMDGERVYTMJ-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.40
Rot. Bonds4

About 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane

2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane (PubChem CID 55057373) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
PubChem CID55057373
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
SMILESCCOc1ccc(C)cc1C(Br)C1CCCCO1
InChIInChI=1S/C15H21BrO2/c1-3-17-13-8-7-11(2)10-12(13)15(16)14-6-4-5-9-18-14/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyGUSKMDGERVYTMJ-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.40
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-ethoxy-5-methylphenyl)-3-(oxan-2-yl)propan-1-ol
CID 63953787
2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
CID 61097286
1-(2-ethoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158041
2-[chloro(cyclopentyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447510
cyclooctyl-(2-ethoxy-5-methylphenyl)methanamine
CID 65018902
3-cyclohexyl-1-(2-ethoxy-5-methylphenyl)propan-1-ol
CID 63427299
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
CID 104657440
2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
CID 61083960
2-cyclohexyl-2-(2-ethoxy-5-methylphenyl)ethanamine
CID 83974493
(2-ethoxy-5-methylphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762889
3-cyclopentyl-1-(2-ethoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 63506516
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane?
The IUPAC name of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane (CID 55057373) is 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane?
The canonical SMILES for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane is CCOc1ccc(C)cc1C(Br)C1CCCCO1.
What is the InChIKey of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane?
The InChIKey is GUSKMDGERVYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-3-17-13-8-7-11(2)10-12(13)15(16)14-6-4-5-9-18-14/h7-8,10,14-15H,3-6,9H2,1-2H3.
What are the key properties of 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane?
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane has a molecular weight of 313.24 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane is sourced from PubChem (CID 55057373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).