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

C13H14BrNO4 — CID 43622673

IUPAC2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C13H14BrNO4/c1-3-4-15-12(17)8-19-13-10(14)5-9(7-16)6-11(13)18-2/h1,5-6,16H,4,7-8H2,2H3,(H,15,17)
InChIKeySIKVOSVTUZEZLN-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.08
Rot. Bonds6

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

2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide (PubChem CID 43622673) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
PubChem CID43622673
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C13H14BrNO4/c1-3-4-15-12(17)8-19-13-10(14)5-9(7-16)6-11(13)18-2/h1,5-6,16H,4,7-8H2,2H3,(H,15,17)
InChIKeySIKVOSVTUZEZLN-UHFFFAOYSA-N
XLogP1.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107738952
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]-N-prop-2-ynylacetamide
CID 60906076
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486376
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 45371704
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 43627207
N-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]acetamide
CID 43516699
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 43622360
2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60906103

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide (CID 43622673) is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(Br)cc(CO)cc1OC.
What is the InChIKey of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide?
The InChIKey is SIKVOSVTUZEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-3-4-15-12(17)8-19-13-10(14)5-9(7-16)6-11(13)18-2/h1,5-6,16H,4,7-8H2,2H3,(H,15,17).
What are the key properties of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide?
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide has a molecular weight of 328.16 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 43622673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).