2-(4-bromo-2-cyanophenoxy)-N-butylacetamide

C13H15BrN2O2 — CID 80602356

IUPAC2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C13H15BrN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,9H2,1H3,(H,16,17)
InChIKeySWBDUHXJFIWSEC-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.62
Rot. Bonds6

About 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide

2-(4-bromo-2-cyanophenoxy)-N-butylacetamide (PubChem CID 80602356) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
PubChem CID80602356
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C13H15BrN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,9H2,1H3,(H,16,17)
InChIKeySWBDUHXJFIWSEC-UHFFFAOYSA-N
XLogP2.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propylacetamide
CID 80601766
2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
CID 80601774
2-(4-amino-2-cyanophenoxy)-N-propylacetamide
CID 61268284
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
CID 80611460
2-(5-amino-2-methylphenoxy)-N-butylacetamide
CID 54956173
2-(5-chloro-2-cyanophenoxy)-N-propylacetamide
CID 80708099
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
CID 83145906

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide (CID 80602356) is 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide is CCCCNC(=O)COc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide?
The InChIKey is SWBDUHXJFIWSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,9H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide?
2-(4-bromo-2-cyanophenoxy)-N-butylacetamide has a molecular weight of 311.18 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)-N-butylacetamide is sourced from PubChem (CID 80602356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).