1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene

C15H23BrO2 — CID 66050017

IUPAC1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
SMILESCCC(CC)(CBr)CCOc1ccccc1OC
InChIInChI=1S/C15H23BrO2/c1-4-15(5-2,12-16)10-11-18-14-9-7-6-8-13(14)17-3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyZXZHLWGRYLALGL-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.67
Rot. Bonds8

About 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene

1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene (PubChem CID 66050017) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
PubChem CID66050017
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
SMILESCCC(CC)(CBr)CCOc1ccccc1OC
InChIInChI=1S/C15H23BrO2/c1-4-15(5-2,12-16)10-11-18-14-9-7-6-8-13(14)17-3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyZXZHLWGRYLALGL-UHFFFAOYSA-N
XLogP4.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.67
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-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
CID 64998358
1-[3-(bromomethyl)-3,4-dimethylpentoxy]-2-methoxybenzene
CID 83153417
2-(aminomethyl)-2-[2-(2-methoxyphenoxy)ethyl]pentan-1-ol
CID 106506434
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
N-butyl-N-[3-(2-methoxyphenoxy)propyl]butan-1-amine
CID 5262106
1-(2-ethoxyethoxy)-2-methoxybenzene
CID 57249631
1-amino-4-(2-methoxyphenoxy)-2-phenylbutan-2-ol
CID 116696064
1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-methoxybenzene
CID 64998330
2,2-diethyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine
CID 82138621
2-(2-methoxyphenoxy)ethyl-methylazanium
CID 7438015
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene?
The IUPAC name of 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene (CID 66050017) is 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene?
The canonical SMILES for 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene is CCC(CC)(CBr)CCOc1ccccc1OC.
What is the InChIKey of 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene?
The InChIKey is ZXZHLWGRYLALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-4-15(5-2,12-16)10-11-18-14-9-7-6-8-13(14)17-3/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene?
1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene has a molecular weight of 315.25 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene is sourced from PubChem (CID 66050017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).