3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one

C13H16ClNO4 — CID 104664493

IUPAC3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
SMILESCNCc1cc(Cl)cc(OC)c1OC1CCOC1=O
InChIInChI=1S/C13H16ClNO4/c1-15-7-8-5-9(14)6-11(17-2)12(8)19-10-3-4-18-13(10)16/h5-6,10,15H,3-4,7H2,1-2H3
InChIKeyNPFHBUUHWOOQBJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.76
Rot. Bonds5

About 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one

3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one (PubChem CID 104664493) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
PubChem CID104664493
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
SMILESCNCc1cc(Cl)cc(OC)c1OC1CCOC1=O
InChIInChI=1S/C13H16ClNO4/c1-15-7-8-5-9(14)6-11(17-2)12(8)19-10-3-4-18-13(10)16/h5-6,10,15H,3-4,7H2,1-2H3
InChIKeyNPFHBUUHWOOQBJ-UHFFFAOYSA-N
XLogP1.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-chloro-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 112608577
3-[2-(aminomethyl)-4,6-dichlorophenoxy]oxolan-2-one
CID 60887506
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 104664417
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
CID 60889471
3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
CID 60888907
1-(2-butan-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664508
1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664390
1-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)-N-methoxymethanamine
CID 117432330
N-[[5-chloro-3-methoxy-2-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 104664869
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
CID 104664543

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one?
The IUPAC name of 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one (CID 104664493) is 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one is CNCc1cc(Cl)cc(OC)c1OC1CCOC1=O.
What is the InChIKey of 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one?
The InChIKey is NPFHBUUHWOOQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-15-7-8-5-9(14)6-11(17-2)12(8)19-10-3-4-18-13(10)16/h5-6,10,15H,3-4,7H2,1-2H3.
What are the key properties of 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one?
3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one has a molecular weight of 285.73 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one is sourced from PubChem (CID 104664493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).