1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene

C13H18BrClO2 — CID 106454047

IUPAC1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCC(C)COCCOc1c(Cl)cccc1CBr
InChIInChI=1S/C13H18BrClO2/c1-10(2)9-16-6-7-17-13-11(8-14)4-3-5-12(13)15/h3-5,10H,6-9H2,1-2H3
InChIKeyGXJZKNNOLXHABS-UHFFFAOYSA-N
MW321.64 g/mol
LogP4.29
Rot. Bonds7

About 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene

1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene (PubChem CID 106454047) has the molecular formula C13H18BrClO2 and a molecular weight of 321.64 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
PubChem CID106454047
Molecular FormulaC13H18BrClO2
Molecular Weight321.64 g/mol
Exact Mass320.02
IUPAC Name1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCC(C)COCCOc1c(Cl)cccc1CBr
InChIInChI=1S/C13H18BrClO2/c1-10(2)9-16-6-7-17-13-11(8-14)4-3-5-12(13)15/h3-5,10H,6-9H2,1-2H3
InChIKeyGXJZKNNOLXHABS-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 54.29
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-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574
1-chloro-2-[2-(2-methylpropoxy)ethyl]benzene
CID 91692886
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
1-[3,5-dichloro-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106449933
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
CID 78872669

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene (CID 106454047) is 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene is CC(C)COCCOc1c(Cl)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is GXJZKNNOLXHABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO2/c1-10(2)9-16-6-7-17-13-11(8-14)4-3-5-12(13)15/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene?
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 321.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 106454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).