2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide

C13H17ClN2O2 — CID 60881072

IUPAC2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Cl)cc1CNC
InChIInChI=1S/C13H17ClN2O2/c1-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15-2/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyCVHGQJXHFQTINA-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.74
Rot. Bonds7

About 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide

2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide (PubChem CID 60881072) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
PubChem CID60881072
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1ccc(Cl)cc1CNC
InChIInChI=1S/C13H17ClN2O2/c1-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15-2/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyCVHGQJXHFQTINA-UHFFFAOYSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
2-[2-(2-aminobutyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60906880
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492473
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-phenylacetamide
CID 43277899
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 60881074
2-[2-fluoro-4-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 107686453
(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43325009
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
2-[2-(methylaminomethyl)-5-propoxyphenoxy]-N-prop-2-enylacetamide
CID 60889184
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63099859
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
2-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]-N-prop-2-enylacetamide
CID 63324753

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide (CID 60881072) is 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1ccc(Cl)cc1CNC.
What is the InChIKey of 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide?
The InChIKey is CVHGQJXHFQTINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15-2/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide?
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide has a molecular weight of 268.74 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 60881072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).