2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide

C13H19BrN2O2 — CID 112621650

IUPAC2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1c(C)cc(Br)cc1CCN
InChIInChI=1S/C13H19BrN2O2/c1-3-16-12(17)8-18-13-9(2)6-11(14)7-10(13)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyXWJCVBNLADQMET-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide

2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide (PubChem CID 112621650) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
PubChem CID112621650
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1c(C)cc(Br)cc1CCN
InChIInChI=1S/C13H19BrN2O2/c1-3-16-12(17)8-18-13-9(2)6-11(14)7-10(13)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyXWJCVBNLADQMET-UHFFFAOYSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962726
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
CID 112619909
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanoic acid
CID 115962678
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
CID 112620979
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-cyclopentylacetamide
CID 115960915
2-(2-amino-4,6-dimethylphenoxy)-N-ethylacetamide
CID 62057922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide (CID 112621650) is 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide is CCNC(=O)COc1c(C)cc(Br)cc1CCN.
What is the InChIKey of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide?
The InChIKey is XWJCVBNLADQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-16-12(17)8-18-13-9(2)6-11(14)7-10(13)4-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide?
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide has a molecular weight of 315.21 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide is sourced from PubChem (CID 112621650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).