N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide

C14H18FN3O2 — CID 115953401

IUPACN-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1cccc(F)c1OCC(=O)NCC#N
InChIInChI=1S/C14H18FN3O2/c1-2-7-17-9-11-4-3-5-12(15)14(11)20-10-13(19)18-8-6-16/h3-5,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyZHJIRMVYGRQSPG-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.34
Rot. Bonds8

About N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide

N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide (PubChem CID 115953401) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
PubChem CID115953401
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1cccc(F)c1OCC(=O)NCC#N
InChIInChI=1S/C14H18FN3O2/c1-2-7-17-9-11-4-3-5-12(15)14(11)20-10-13(19)18-8-6-16/h3-5,17H,2,7-10H2,1H3,(H,18,19)
InChIKeyZHJIRMVYGRQSPG-UHFFFAOYSA-N
XLogP1.34
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 115955367
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 112607908
N-carbamoyl-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953491
N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
CID 112608784
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-N-methylacetamide
CID 112609657
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 112610886
N-(cyanomethyl)-2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]acetamide
CID 60888684
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115955257
methyl 2-[2-(ethylaminomethyl)-6-fluorophenoxy]acetate
CID 112609552
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-cyclopropyl-2-[2-fluoro-6-(propylaminomethyl)phenoxy]-N-methylacetamide
CID 115953467

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide (CID 115953401) is N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide is CCCNCc1cccc(F)c1OCC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide?
The InChIKey is ZHJIRMVYGRQSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-7-17-9-11-4-3-5-12(15)14(11)20-10-13(19)18-8-6-16/h3-5,17H,2,7-10H2,1H3,(H,18,19).
What are the key properties of N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide?
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide has a molecular weight of 279.31 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 115953401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).