4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane

C15H20Br2O — CID 66041693

IUPAC4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
SMILESBrCC(Cc1ccc(Br)cc1)CC1CCOCC1
InChIInChI=1S/C15H20Br2O/c16-11-14(10-13-5-7-18-8-6-13)9-12-1-3-15(17)4-2-12/h1-4,13-14H,5-11H2
InChIKeyMLRWNFIUMAKSED-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.82
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane

4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane (PubChem CID 66041693) has the molecular formula C15H20Br2O and a molecular weight of 376.13 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
PubChem CID66041693
Molecular FormulaC15H20Br2O
Molecular Weight376.13 g/mol
Exact Mass373.99
IUPAC Name4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
SMILESBrCC(Cc1ccc(Br)cc1)CC1CCOCC1
InChIInChI=1S/C15H20Br2O/c16-11-14(10-13-5-7-18-8-6-13)9-12-1-3-15(17)4-2-12/h1-4,13-14H,5-11H2
InChIKeyMLRWNFIUMAKSED-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
4-[3-bromo-2-(4-bromophenyl)propyl]oxane
CID 79435273
2-(4-bromophenyl)-1-(oxolan-3-yl)ethanamine
CID 61276449
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
CID 62515572
1-(4-bromophenyl)sulfanyl-3-(oxan-4-yl)propan-2-ol
CID 66054289
1-(4-bromophenyl)-3-(oxolan-3-yl)-N-propylpropan-2-amine
CID 103987520
1-[2-(bromomethyl)-3-(3,3-difluorocyclopentyl)propyl]-4-fluorobenzene
CID 114225438
1-(oxan-4-yl)-3-phenylpropan-2-amine
CID 62606455
4-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]oxane
CID 79456086
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane (CID 66041693) is 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane is BrCC(Cc1ccc(Br)cc1)CC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane?
The InChIKey is MLRWNFIUMAKSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O/c16-11-14(10-13-5-7-18-8-6-13)9-12-1-3-15(17)4-2-12/h1-4,13-14H,5-11H2.
What are the key properties of 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane?
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane has a molecular weight of 376.13 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane is sourced from PubChem (CID 66041693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).