1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene

C13H19BrO3 — CID 103179398

IUPAC1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
SMILESCOCCCOCCOCc1cccc(Br)c1
InChIInChI=1S/C13H19BrO3/c1-15-6-3-7-16-8-9-17-11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyJOOSDTNMBWGSHQ-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.02
Rot. Bonds9

About 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene

1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene (PubChem CID 103179398) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
PubChem CID103179398
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
SMILESCOCCCOCCOCc1cccc(Br)c1
InChIInChI=1S/C13H19BrO3/c1-15-6-3-7-16-8-9-17-11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyJOOSDTNMBWGSHQ-UHFFFAOYSA-N
XLogP3.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
1-bromo-3-(propoxymethyl)benzene
CID 57057286
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
3-[3-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 103179506
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The IUPAC name of 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene (CID 103179398) is 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene is COCCCOCCOCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
The InChIKey is JOOSDTNMBWGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-15-6-3-7-16-8-9-17-11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene?
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene has a molecular weight of 303.20 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene is sourced from PubChem (CID 103179398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).