3-bromopropoxymethylbenzene

C10H13BrO — CID 2776064

IUPAC3-bromopropoxymethylbenzene
SMILESBrCCCOCc1ccccc1
InChIInChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyPSUXTZLDBVEZTD-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.99
Rot. Bonds5

About 3-bromopropoxymethylbenzene

3-bromopropoxymethylbenzene (PubChem CID 2776064) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-bromopropoxymethylbenzene.

Molecular Properties

Compound Name3-bromopropoxymethylbenzene
PubChem CID2776064
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name3-bromopropoxymethylbenzene
SMILESBrCCCOCc1ccccc1
InChIInChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyPSUXTZLDBVEZTD-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropoxymethylbenzene?
The IUPAC name of 3-bromopropoxymethylbenzene (CID 2776064) is 3-bromopropoxymethylbenzene.
What is the SMILES notation for 3-bromopropoxymethylbenzene?
The canonical SMILES for 3-bromopropoxymethylbenzene is BrCCCOCc1ccccc1.
What is the InChIKey of 3-bromopropoxymethylbenzene?
The InChIKey is PSUXTZLDBVEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-bromopropoxymethylbenzene?
3-bromopropoxymethylbenzene has a molecular weight of 229.12 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropoxymethylbenzene is sourced from PubChem (CID 2776064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).