5-bromopentoxymethylbenzene

C12H17BrO — CID 14221121

IUPAC5-bromopentoxymethylbenzene
SMILESBrCCCCCOCc1ccccc1
InChIInChI=1S/C12H17BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyHGUZJKJSYSSVLK-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.77
Rot. Bonds7

About 5-bromopentoxymethylbenzene

5-bromopentoxymethylbenzene (PubChem CID 14221121) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 5-bromopentoxymethylbenzene.

Molecular Properties

Compound Name5-bromopentoxymethylbenzene
PubChem CID14221121
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name5-bromopentoxymethylbenzene
SMILESBrCCCCCOCc1ccccc1
InChIInChI=1S/C12H17BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyHGUZJKJSYSSVLK-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.77
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'}

Analyze 5-bromopentoxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromopentoxymethylbenzene?
The IUPAC name of 5-bromopentoxymethylbenzene (CID 14221121) is 5-bromopentoxymethylbenzene.
What is the SMILES notation for 5-bromopentoxymethylbenzene?
The canonical SMILES for 5-bromopentoxymethylbenzene is BrCCCCCOCc1ccccc1.
What is the InChIKey of 5-bromopentoxymethylbenzene?
The InChIKey is HGUZJKJSYSSVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 5-bromopentoxymethylbenzene?
5-bromopentoxymethylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentoxymethylbenzene is sourced from PubChem (CID 14221121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).