1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene

C15H23BrO2 — CID 62108343

IUPAC1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
SMILESCCCCCCOC(CBr)c1cccc(OC)c1
InChIInChI=1S/C15H23BrO2/c1-3-4-5-6-10-18-15(12-16)13-8-7-9-14(11-13)17-2/h7-9,11,15H,3-6,10,12H2,1-2H3
InChIKeyLTBWFCZJZZHRGG-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.73
Rot. Bonds9

About 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene

1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene (PubChem CID 62108343) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
PubChem CID62108343
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
SMILESCCCCCCOC(CBr)c1cccc(OC)c1
InChIInChI=1S/C15H23BrO2/c1-3-4-5-6-10-18-15(12-16)13-8-7-9-14(11-13)17-2/h7-9,11,15H,3-6,10,12H2,1-2H3
InChIKeyLTBWFCZJZZHRGG-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
N-[2-(3-methoxyphenyl)-2-pentoxyethyl]propan-1-amine
CID 62109389
1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene
CID 82958918
1-(2-bromo-1-propan-2-yloxyethyl)-3-methoxybenzene
CID 62113687
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
N-ethyl-2-(3-methoxyphenyl)-2-propoxyethanamine
CID 55036120
1-(2-bromo-1-cyclopentyloxyethyl)-3-methoxybenzene
CID 62113881
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
CID 102722919
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene?
The IUPAC name of 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene (CID 62108343) is 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene.
What is the SMILES notation for 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene?
The canonical SMILES for 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene is CCCCCCOC(CBr)c1cccc(OC)c1.
What is the InChIKey of 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene?
The InChIKey is LTBWFCZJZZHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-3-4-5-6-10-18-15(12-16)13-8-7-9-14(11-13)17-2/h7-9,11,15H,3-6,10,12H2,1-2H3.
What are the key properties of 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene?
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene has a molecular weight of 315.25 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene is sourced from PubChem (CID 62108343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).