2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane

C14H19BrO2 — CID 65161593

IUPAC2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
SMILESCc1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C14H19BrO2/c1-11-10-12(15)6-7-14(11)17-9-3-5-13-4-2-8-16-13/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyXZXDDJMWXWJBRW-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.10
Rot. Bonds5

About 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane

2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane (PubChem CID 65161593) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
PubChem CID65161593
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
SMILESCc1cc(Br)ccc1OCCCC1CCCO1
InChIInChI=1S/C14H19BrO2/c1-11-10-12(15)6-7-14(11)17-9-3-5-13-4-2-8-16-13/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyXZXDDJMWXWJBRW-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
2-(bromomethyl)-6-methyl-3-[3-(oxolan-2-yl)propoxy]pyridine
CID 79169209
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549
2-[3-[4-(bromomethyl)-2-ethoxyphenoxy]propyl]oxolane
CID 65163140
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane?
The IUPAC name of 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane (CID 65161593) is 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane.
What is the SMILES notation for 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane?
The canonical SMILES for 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane is Cc1cc(Br)ccc1OCCCC1CCCO1.
What is the InChIKey of 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane?
The InChIKey is XZXDDJMWXWJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-11-10-12(15)6-7-14(11)17-9-3-5-13-4-2-8-16-13/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane?
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane has a molecular weight of 299.21 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane is sourced from PubChem (CID 65161593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).