2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide

C13H15BrN2O3 — CID 80601774

IUPAC2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C13H15BrN2O3/c1-18-6-2-5-16-13(17)9-19-12-4-3-11(14)7-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyBKNQJQBLYFPMGQ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.85
Rot. Bonds7

About 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide

2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide (PubChem CID 80601774) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
PubChem CID80601774
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C13H15BrN2O3/c1-18-6-2-5-16-13(17)9-19-12-4-3-11(14)7-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyBKNQJQBLYFPMGQ-UHFFFAOYSA-N
XLogP1.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-cyanophenoxy)-N-butylacetamide
CID 80602356
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 63045317
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-amino-2-cyanophenoxy)-N-propylacetamide
CID 61268284
2-(4-acetyl-2-methylphenoxy)-N-(3-methoxypropyl)acetamide
CID 115610415
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
CID 80611460
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
CID 83145906
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide (CID 80601774) is 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)COc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide?
The InChIKey is BKNQJQBLYFPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-18-6-2-5-16-13(17)9-19-12-4-3-11(14)7-10(12)8-15/h3-4,7H,2,5-6,9H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide?
2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide has a molecular weight of 327.18 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 80601774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).