1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene

C13H17BrO — CID 79323129

IUPAC1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene
SMILESCCC(=Cc1cccc(COC)c1)CBr
InChIInChI=1S/C13H17BrO/c1-3-11(9-14)7-12-5-4-6-13(8-12)10-15-2/h4-8H,3,9-10H2,1-2H3
InChIKeyXJZCSOHLSLWVTK-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.02
Rot. Bonds5

About 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene

1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene (PubChem CID 79323129) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene
PubChem CID79323129
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene
SMILESCCC(=Cc1cccc(COC)c1)CBr
InChIInChI=1S/C13H17BrO/c1-3-11(9-14)7-12-5-4-6-13(8-12)10-15-2/h4-8H,3,9-10H2,1-2H3
InChIKeyXJZCSOHLSLWVTK-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene (CID 79323129) is 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene is CCC(=Cc1cccc(COC)c1)CBr.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene?
The InChIKey is XJZCSOHLSLWVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-3-11(9-14)7-12-5-4-6-13(8-12)10-15-2/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene?
1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene has a molecular weight of 269.18 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene is sourced from PubChem (CID 79323129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).