2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide

C13H17BrN2O2 — CID 112619909

IUPAC2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H17BrN2O2/c1-3-4-16-12(17)8-18-13-9(2)5-11(14)6-10(13)7-15/h3,5-6H,1,4,7-8,15H2,2H3,(H,16,17)
InChIKeyQUEXNOCPJUTQFX-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide

2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide (PubChem CID 112619909) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
PubChem CID112619909
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H17BrN2O2/c1-3-4-16-12(17)8-18-13-9(2)5-11(14)6-10(13)7-15/h3,5-6H,1,4,7-8,15H2,2H3,(H,16,17)
InChIKeyQUEXNOCPJUTQFX-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
CID 112621650
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-cyclopentylacetamide
CID 115960915
2-(2,6-dimethyl-4-sulfamoylphenoxy)-N-prop-2-enylacetamide
CID 82911199
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962726
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 115961104
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide (CID 112619909) is 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide is C=CCNC(=O)COc1c(C)cc(Br)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide?
The InChIKey is QUEXNOCPJUTQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-4-16-12(17)8-18-13-9(2)5-11(14)6-10(13)7-15/h3,5-6H,1,4,7-8,15H2,2H3,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide?
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide has a molecular weight of 313.20 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide is sourced from PubChem (CID 112619909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).