2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide

C12H13ClN2O2 — CID 146086113

IUPAC2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
SMILESN#CCc1ccc(OCCNC(=O)CCl)cc1
InChIInChI=1S/C12H13ClN2O2/c13-9-12(16)15-7-8-17-11-3-1-10(2-4-11)5-6-14/h1-4H,5,7-9H2,(H,15,16)
InChIKeyABXGDARNNXRVAU-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.49
Rot. Bonds6

About 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide

2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide (PubChem CID 146086113) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
PubChem CID146086113
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
SMILESN#CCc1ccc(OCCNC(=O)CCl)cc1
InChIInChI=1S/C12H13ClN2O2/c13-9-12(16)15-7-8-17-11-3-1-10(2-4-11)5-6-14/h1-4H,5,7-9H2,(H,15,16)
InChIKeyABXGDARNNXRVAU-UHFFFAOYSA-N
XLogP1.49
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
CID 167866083
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
CID 75454453
4-[4-(cyanomethyl)phenoxy]butanehydrazide
CID 55213790
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea
CID 75432516
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
N-[2-[4-(cyanomethyl)phenoxy]ethyl]-2-hydroxy-3-methoxybenzamide
CID 166230623
2-chloro-N-[3-(3-cyanophenoxy)propyl]acetamide
CID 118436983
2-[4-(cyanomethyl)phenoxy]-N-[3-(1-phenylethoxy)propyl]acetamide
CID 60513974
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide (CID 146086113) is 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide is N#CCc1ccc(OCCNC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide?
The InChIKey is ABXGDARNNXRVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-9-12(16)15-7-8-17-11-3-1-10(2-4-11)5-6-14/h1-4H,5,7-9H2,(H,15,16).
What are the key properties of 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide?
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide has a molecular weight of 252.70 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 146086113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).