2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide

C13H18ClNO4 — CID 114320670

IUPAC2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cccc(Cl)c1CO
InChIInChI=1S/C13H18ClNO4/c1-9(13(17)15-6-7-18-2)19-12-5-3-4-11(14)10(12)8-16/h3-5,9,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyVUNYAAGGMXRMLA-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.36
Rot. Bonds7

About 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide

2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide (PubChem CID 114320670) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
PubChem CID114320670
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cccc(Cl)c1CO
InChIInChI=1S/C13H18ClNO4/c1-9(13(17)15-6-7-18-2)19-12-5-3-4-11(14)10(12)8-16/h3-5,9,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyVUNYAAGGMXRMLA-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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

2-(2,3-dichlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 46452752
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 113276915
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381
2-(2-ethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 53284936
2-[2-(aminomethyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 112607554
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(2-methoxyethyl)propanamide
CID 115958326
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-ethylpropanamide
CID 113277086
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 114319148
2-(2,3-dichlorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 55686865
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
(2S)-2-(2,3-dichlorophenoxy)-N-[(2R)-2-phenylpropyl]propanamide
CID 8604307

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide (CID 114320670) is 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Oc1cccc(Cl)c1CO.
What is the InChIKey of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The InChIKey is VUNYAAGGMXRMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-9(13(17)15-6-7-18-2)19-12-5-3-4-11(14)10(12)8-16/h3-5,9,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide has a molecular weight of 287.74 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 114320670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).