2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide

C13H14BrNO3 — CID 112620979

IUPAC2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C13H14BrNO3/c1-3-4-15-12(17)8-18-13-9(2)5-11(14)6-10(13)7-16/h1,5-6,16H,4,7-8H2,2H3,(H,15,17)
InChIKeyBELOFVVXYGYVCK-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.38
Rot. Bonds5

About 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide (PubChem CID 112620979) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
PubChem CID112620979
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(C)cc(Br)cc1CO
InChIInChI=1S/C13H14BrNO3/c1-3-4-15-12(17)8-18-13-9(2)5-11(14)6-10(13)7-16/h1,5-6,16H,4,7-8H2,2H3,(H,15,17)
InChIKeyBELOFVVXYGYVCK-UHFFFAOYSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-pentan-3-ylacetamide
CID 115962242
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-butan-2-ylacetamide
CID 112621010
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107738952
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N-ethylacetamide
CID 112621650
2-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylacetamide
CID 54931313
[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methanol
CID 112621176
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
CID 112619909
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 43622673
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 112608234
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide (CID 112620979) is 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(C)cc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide?
The InChIKey is BELOFVVXYGYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-4-15-12(17)8-18-13-9(2)5-11(14)6-10(13)7-16/h1,5-6,16H,4,7-8H2,2H3,(H,15,17).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide?
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide has a molecular weight of 312.16 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 112620979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).