N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide

C13H16FN3O2 — CID 112608784

IUPACN-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
SMILESCNCc1cccc(F)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H16FN3O2/c1-16-8-10-4-2-5-11(14)13(10)19-9-12(18)17-7-3-6-15/h2,4-5,16H,3,7-9H2,1H3,(H,17,18)
InChIKeyWRBMVLKOWSIREN-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.95
Rot. Bonds7

About N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide

N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide (PubChem CID 112608784) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
PubChem CID112608784
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC NameN-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
SMILESCNCc1cccc(F)c1OCC(=O)NCCC#N
InChIInChI=1S/C13H16FN3O2/c1-16-8-10-4-2-5-11(14)13(10)19-9-12(18)17-7-3-6-15/h2,4-5,16H,3,7-9H2,1H3,(H,17,18)
InChIKeyWRBMVLKOWSIREN-UHFFFAOYSA-N
XLogP0.95
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.95
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

N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401
N-(cyanomethyl)-2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 115955367
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 112607908
(E)-3-[2-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956984
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 115954541
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
1-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]cyclopentan-1-ol
CID 112608937
2-[2-(aminomethyl)-6-ethoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 60879269
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-N-methylacetamide
CID 112609657
N-ethyl-2-[2-fluoro-6-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 112608901
2-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 112613129
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(2-methoxyethyl)acetamide
CID 112608108

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide (CID 112608784) is N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide is CNCc1cccc(F)c1OCC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide?
The InChIKey is WRBMVLKOWSIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-16-8-10-4-2-5-11(14)13(10)19-9-12(18)17-7-3-6-15/h2,4-5,16H,3,7-9H2,1H3,(H,17,18).
What are the key properties of N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide?
N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide has a molecular weight of 265.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 112608784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).