3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide

C13H18BrNO4 — CID 62325547

IUPAC3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
SMILESCCOc1cc(CO)cc(Br)c1OCCC(=O)NC
InChIInChI=1S/C13H18BrNO4/c1-3-18-11-7-9(8-16)6-10(14)13(11)19-5-4-12(17)15-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17)
InChIKeyHSDMLQKYEZSHSJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.86
Rot. Bonds7

About 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide

3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide (PubChem CID 62325547) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
PubChem CID62325547
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
SMILESCCOc1cc(CO)cc(Br)c1OCCC(=O)NC
InChIInChI=1S/C13H18BrNO4/c1-3-18-11-7-9(8-16)6-10(14)13(11)19-5-4-12(17)15-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17)
InChIKeyHSDMLQKYEZSHSJ-UHFFFAOYSA-N
XLogP1.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
CID 114472815
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
3-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324369
2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 43627207
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
3-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62627586
[3-bromo-5-ethoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methanol
CID 106453726
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811
3-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]propanamide
CID 43626960
4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 3252581
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide?
The IUPAC name of 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide (CID 62325547) is 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide.
What is the SMILES notation for 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide?
The canonical SMILES for 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide is CCOc1cc(CO)cc(Br)c1OCCC(=O)NC.
What is the InChIKey of 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide?
The InChIKey is HSDMLQKYEZSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-18-11-7-9(8-16)6-10(14)13(11)19-5-4-12(17)15-2/h6-7,16H,3-5,8H2,1-2H3,(H,15,17).
What are the key properties of 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide?
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide has a molecular weight of 332.19 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide is sourced from PubChem (CID 62325547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).