3-[1-bromo-2-(4-methylphenyl)ethyl]oxane

C14H19BrO — CID 63015823

IUPAC3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CC(Br)C2CCCOC2)cc1
InChIInChI=1S/C14H19BrO/c1-11-4-6-12(7-5-11)9-14(15)13-3-2-8-16-10-13/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyUBKLZMXRDHXRJV-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.73
Rot. Bonds3

About 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane

3-[1-bromo-2-(4-methylphenyl)ethyl]oxane (PubChem CID 63015823) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane.

Molecular Properties

Compound Name3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
PubChem CID63015823
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CC(Br)C2CCCOC2)cc1
InChIInChI=1S/C14H19BrO/c1-11-4-6-12(7-5-11)9-14(15)13-3-2-8-16-10-13/h4-7,13-14H,2-3,8-10H2,1H3
InChIKeyUBKLZMXRDHXRJV-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.73
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 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane?
The IUPAC name of 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane (CID 63015823) is 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane.
What is the SMILES notation for 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane?
The canonical SMILES for 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane is Cc1ccc(CC(Br)C2CCCOC2)cc1.
What is the InChIKey of 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane?
The InChIKey is UBKLZMXRDHXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-11-4-6-12(7-5-11)9-14(15)13-3-2-8-16-10-13/h4-7,13-14H,2-3,8-10H2,1H3.
What are the key properties of 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane?
3-[1-bromo-2-(4-methylphenyl)ethyl]oxane has a molecular weight of 283.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(4-methylphenyl)ethyl]oxane is sourced from PubChem (CID 63015823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).