1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene

C17H27BrO2 — CID 63536030

IUPAC1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1c(CBr)cccc1OCC
InChIInChI=1S/C17H27BrO2/c1-4-7-9-14(5-2)13-20-17-15(12-18)10-8-11-16(17)19-6-3/h8,10-11,14H,4-7,9,12-13H2,1-3H3
InChIKeyXYOKNAFJXPNWLO-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.58
Rot. Bonds10

About 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene

1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene (PubChem CID 63536030) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
PubChem CID63536030
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1c(CBr)cccc1OCC
InChIInChI=1S/C17H27BrO2/c1-4-7-9-14(5-2)13-20-17-15(12-18)10-8-11-16(17)19-6-3/h8,10-11,14H,4-7,9,12-13H2,1-3H3
InChIKeyXYOKNAFJXPNWLO-UHFFFAOYSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.58
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

[3-ethoxy-2-(2-methylbutoxy)phenyl]methanol
CID 62103842
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
(1R)-1-[2-(2-ethylhexoxy)phenyl]propan-1-amine
CID 78944050
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-ethoxybenzene
CID 43659013
2-[2-(2-ethylhexoxy)-3-methylphenyl]ethanamine
CID 112614853
1-(bromomethyl)-2-[(2-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410402
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
CID 43366782
CID 151703747
CID 151703747

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene (CID 63536030) is 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene is CCCCC(CC)COc1c(CBr)cccc1OCC.
What is the InChIKey of 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene?
The InChIKey is XYOKNAFJXPNWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-4-7-9-14(5-2)13-20-17-15(12-18)10-8-11-16(17)19-6-3/h8,10-11,14H,4-7,9,12-13H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene?
1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene has a molecular weight of 343.31 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene is sourced from PubChem (CID 63536030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).