3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one

C14H18BrNO3 — CID 112620232

IUPAC3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
SMILESCCNCc1cc(Br)cc(C)c1OC1CCOC1=O
InChIInChI=1S/C14H18BrNO3/c1-3-16-8-10-7-11(15)6-9(2)13(10)19-12-4-5-18-14(12)17/h6-7,12,16H,3-5,8H2,1-2H3
InChIKeyCPXXUCDBSGJVJM-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.56
Rot. Bonds5

About 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one

3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one (PubChem CID 112620232) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
PubChem CID112620232
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
SMILESCCNCc1cc(Br)cc(C)c1OC1CCOC1=O
InChIInChI=1S/C14H18BrNO3/c1-3-16-8-10-7-11(15)6-9(2)13(10)19-12-4-5-18-14(12)17/h6-7,12,16H,3-5,8H2,1-2H3
InChIKeyCPXXUCDBSGJVJM-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one?
The IUPAC name of 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one (CID 112620232) is 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one is CCNCc1cc(Br)cc(C)c1OC1CCOC1=O.
What is the InChIKey of 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one?
The InChIKey is CPXXUCDBSGJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-16-8-10-7-11(15)6-9(2)13(10)19-12-4-5-18-14(12)17/h6-7,12,16H,3-5,8H2,1-2H3.
What are the key properties of 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one?
3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one has a molecular weight of 328.21 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one is sourced from PubChem (CID 112620232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).