2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide

C14H20BrNO4 — CID 43125633

IUPAC2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(Br)cc1CO
InChIInChI=1S/C14H20BrNO4/c1-10(14(18)16-6-3-7-19-2)20-13-5-4-12(15)8-11(13)9-17/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyLMNHQGVYDYPKNX-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.86
Rot. Bonds8

About 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide (PubChem CID 43125633) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
PubChem CID43125633
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(Br)cc1CO
InChIInChI=1S/C14H20BrNO4/c1-10(14(18)16-6-3-7-19-2)20-13-5-4-12(15)8-11(13)9-17/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyLMNHQGVYDYPKNX-UHFFFAOYSA-N
XLogP1.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.86
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-(2-methoxyethyl)propanamide
CID 43088984
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
2-(2-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43117125
2-(2-bromo-4-formylphenoxy)-N-(3-methoxypropyl)propanamide
CID 60718482
2-[4-(aminomethyl)-2-bromophenoxy]-N-(3-methoxypropyl)propanamide
CID 63046345
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
2-(5-amino-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 43520147
2-(2-ethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 53284936
2-(4-formyl-2-methoxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43112242
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide (CID 43125633) is 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Oc1ccc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide?
The InChIKey is LMNHQGVYDYPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-10(14(18)16-6-3-7-19-2)20-13-5-4-12(15)8-11(13)9-17/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,16,18).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide?
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)propanamide has a molecular weight of 346.22 g/mol, XLogP of 1.86, 8 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-(3-methoxypropyl)propanamide is sourced from PubChem (CID 43125633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).