2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide

C14H17BrN2O2 — CID 2215688

IUPAC2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c1-3-11-5-6-13(12(15)9-11)19-10-14(18)17(2)8-4-7-16/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyLBIVPVFXLMMCRL-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.76
Rot. Bonds6

About 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide

2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 2215688) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID2215688
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c1-3-11-5-6-13(12(15)9-11)19-10-14(18)17(2)8-4-7-16/h5-6,9H,3-4,8,10H2,1-2H3
InChIKeyLBIVPVFXLMMCRL-UHFFFAOYSA-N
XLogP2.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
CID 2202481
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
2-(2-Bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 1291479
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
3-(3-Bromo-4-methoxyphenyl)-2-(4-morpholinylcarbonyl)acrylonitrile
CID 2256979
3-(2-bromo-4-methylphenoxy)-N,N-diethyl-1-propanamine
CID 2297511
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 2184244
2-(2-bromo-4-ethylphenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 1815678
1-(Azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
CID 803031
2-(2-bromo-4-ethylphenoxy)-N-cyclohexylacetamide
CID 832638

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide (CID 2215688) is 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide is CCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is LBIVPVFXLMMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-11-5-6-13(12(15)9-11)19-10-14(18)17(2)8-4-7-16/h5-6,9H,3-4,8,10H2,1-2H3.
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 325.21 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 2215688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).