2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide

C13H18BrNO4 — CID 43088984

IUPAC2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1ccc(Br)cc1CO
InChIInChI=1S/C13H18BrNO4/c1-9(13(17)15-5-6-18-2)19-12-4-3-11(14)7-10(12)8-16/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyNAVJXWAGQDQRTP-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.47
Rot. Bonds7

About 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide (PubChem CID 43088984) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
PubChem CID43088984
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1ccc(Br)cc1CO
InChIInChI=1S/C13H18BrNO4/c1-9(13(17)15-5-6-18-2)19-12-4-3-11(14)7-10(12)8-16/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyNAVJXWAGQDQRTP-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
CID 43125633
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
2-(2-ethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 53284936
2-(2-amino-4-methylphenoxy)-N-(2-methoxyethyl)propanamide
CID 61313403
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107698502
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 114320670
2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)propanamide
CID 79869298
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 103013613
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 100634236

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide (CID 43088984) is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Oc1ccc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
The InChIKey is NAVJXWAGQDQRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-9(13(17)15-5-6-18-2)19-12-4-3-11(14)7-10(12)8-16/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide?
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide has a molecular weight of 332.19 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 43088984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).