3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one

C14H18BrNO4 — CID 60889471

IUPAC3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
SMILESCCOc1cc(CNC)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C14H18BrNO4/c1-3-18-12-7-9(8-16-2)6-10(15)13(12)20-11-4-5-19-14(11)17/h6-7,11,16H,3-5,8H2,1-2H3
InChIKeyLHNZKXPBMOJXNF-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.26
Rot. Bonds6

About 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one

3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one (PubChem CID 60889471) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
PubChem CID60889471
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
SMILESCCOc1cc(CNC)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C14H18BrNO4/c1-3-18-12-7-9(8-16-2)6-10(15)13(12)20-11-4-5-19-14(11)17/h6-7,11,16H,3-5,8H2,1-2H3
InChIKeyLHNZKXPBMOJXNF-UHFFFAOYSA-N
XLogP2.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159
3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
CID 60888907
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
5-[[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 60887163
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
CID 60889104
[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456670
3-[2-chloro-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 112608577
4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one?
The IUPAC name of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one (CID 60889471) is 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one is CCOc1cc(CNC)cc(Br)c1OC1CCOC1=O.
What is the InChIKey of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one?
The InChIKey is LHNZKXPBMOJXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-3-18-12-7-9(8-16-2)6-10(15)13(12)20-11-4-5-19-14(11)17/h6-7,11,16H,3-5,8H2,1-2H3.
What are the key properties of 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one?
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one has a molecular weight of 344.21 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one is sourced from PubChem (CID 60889471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).