1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene

C15H23BrO4 — CID 103410402

IUPAC1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCCOc1cccc(CBr)c1OCCCOCCOC
InChIInChI=1S/C15H23BrO4/c1-3-19-14-7-4-6-13(12-16)15(14)20-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-12H2,1-2H3
InChIKeyVDWKLRKPPRFSKU-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.41
Rot. Bonds11

About 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene

1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene (PubChem CID 103410402) has the molecular formula C15H23BrO4 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
PubChem CID103410402
Molecular FormulaC15H23BrO4
Molecular Weight347.25 g/mol
Exact Mass346.08
IUPAC Name1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCCOc1cccc(CBr)c1OCCCOCCOC
InChIInChI=1S/C15H23BrO4/c1-3-19-14-7-4-6-13(12-16)15(14)20-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-12H2,1-2H3
InChIKeyVDWKLRKPPRFSKU-UHFFFAOYSA-N
XLogP3.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
2-[3-ethoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935377
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
1-(bromomethyl)-2-[(2-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
1-[3-ethoxy-2-(2-methoxyethoxy)phenyl]butan-2-amine
CID 60907393
1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
CID 104648823
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-ethoxybenzene
CID 43659013
2-[2-[2-(aminomethyl)-6-ethoxyphenoxy]ethoxy]ethanol
CID 61069210
1-(bromomethyl)-3-ethoxy-2-(2-ethylhexoxy)benzene
CID 63536030
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene?
The IUPAC name of 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene (CID 103410402) is 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene?
The canonical SMILES for 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene is CCOc1cccc(CBr)c1OCCCOCCOC.
What is the InChIKey of 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene?
The InChIKey is VDWKLRKPPRFSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO4/c1-3-19-14-7-4-6-13(12-16)15(14)20-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-12H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene?
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene has a molecular weight of 347.25 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene is sourced from PubChem (CID 103410402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).