1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene

C17H27BrO — CID 63475657

IUPAC1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(C)c1
InChIInChI=1S/C17H27BrO/c1-4-6-9-15(5-2)13-19-17(12-18)16-10-7-8-14(3)11-16/h7-8,10-11,15,17H,4-6,9,12-13H2,1-3H3
InChIKeyCFEKLCBRUIIMLH-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.66
Rot. Bonds9

About 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene

1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene (PubChem CID 63475657) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
PubChem CID63475657
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
SMILESCCCCC(CC)COC(CBr)c1cccc(C)c1
InChIInChI=1S/C17H27BrO/c1-4-6-9-15(5-2)13-19-17(12-18)16-10-7-8-14(3)11-16/h7-8,10-11,15,17H,4-6,9,12-13H2,1-3H3
InChIKeyCFEKLCBRUIIMLH-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene
CID 30565
1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
CID 63474054
2-(2-ethylhexoxy)-N-methyl-2-phenylethanamine
CID 62110716
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
CID 103285122
2-(4-bromophenyl)-2-(2-ethylhexoxy)-N-methylethanamine
CID 63474642
1-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
CID 55193250
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene (CID 63475657) is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene is CCCCC(CC)COC(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene?
The InChIKey is CFEKLCBRUIIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-4-6-9-15(5-2)13-19-17(12-18)16-10-7-8-14(3)11-16/h7-8,10-11,15,17H,4-6,9,12-13H2,1-3H3.
What are the key properties of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene?
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene has a molecular weight of 327.31 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene is sourced from PubChem (CID 63475657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).