4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide

C13H18ClNO4 — CID 104666048

IUPAC4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(CO)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-15-12(17)4-3-5-19-13-9(8-16)6-10(14)7-11(13)18-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17)
InChIKeyMWYKCEMTNFFEOG-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.75
Rot. Bonds7

About 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide

4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide (PubChem CID 104666048) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
PubChem CID104666048
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(CO)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-15-12(17)4-3-5-19-13-9(8-16)6-10(14)7-11(13)18-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17)
InChIKeyMWYKCEMTNFFEOG-UHFFFAOYSA-N
XLogP1.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
CID 104664419
4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
CID 63891161
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-[2-[(tert-butylamino)methyl]-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104665072
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide?
The IUPAC name of 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide (CID 104666048) is 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide is CNC(=O)CCCOc1c(CO)cc(Cl)cc1OC.
What is the InChIKey of 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide?
The InChIKey is MWYKCEMTNFFEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-15-12(17)4-3-5-19-13-9(8-16)6-10(14)7-11(13)18-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17).
What are the key properties of 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide?
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide has a molecular weight of 287.74 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide is sourced from PubChem (CID 104666048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).