3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide

C13H19BrN2O2 — CID 119503723

IUPAC3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCOc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-3-4-12(11(14)9-10)18-8-5-13(17)16-7-6-15-2/h3-4,9,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyOTZUEYJPUGGRRV-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.86
Rot. Bonds7

About 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide

3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide (PubChem CID 119503723) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
PubChem CID119503723
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCOc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10-3-4-12(11(14)9-10)18-8-5-13(17)16-7-6-15-2/h3-4,9,15H,5-8H2,1-2H3,(H,16,17)
InChIKeyOTZUEYJPUGGRRV-UHFFFAOYSA-N
XLogP1.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
N-(2-amino-2-ethylbutyl)-3-(2-bromo-4-methylphenoxy)propanamide;hydrochloride
CID 119643302
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
N-[3-(aminomethyl)pentan-3-yl]-3-(2-bromo-4-methylphenoxy)propanamide;hydrochloride
CID 119571557
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium
CID 2184742
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
2-(2-bromo-4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9372061

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide (CID 119503723) is 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide is CNCCNC(=O)CCOc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide?
The InChIKey is OTZUEYJPUGGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-3-4-12(11(14)9-10)18-8-5-13(17)16-7-6-15-2/h3-4,9,15H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide?
3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide has a molecular weight of 315.21 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide is sourced from PubChem (CID 119503723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).