N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide

C14H18FN3O2 — CID 107687312

IUPACN-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1ccc(OCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C14H18FN3O2/c1-2-6-17-9-11-3-4-13(12(15)8-11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyCRTBNUZKQSEPRH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.34
Rot. Bonds8

About N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide

N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide (PubChem CID 107687312) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
PubChem CID107687312
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC NameN-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1ccc(OCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C14H18FN3O2/c1-2-6-17-9-11-3-4-13(12(15)8-11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyCRTBNUZKQSEPRH-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 ≤ 500279.32
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

2-[2-fluoro-4-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 107687356
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-propylacetamide
CID 107687590
2-[4-(ethylaminomethyl)-2-fluorophenoxy]-N-(2-methylpropyl)acetamide
CID 107687125
N-(cyanomethyl)-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953401
2-[2-fluoro-4-(propylaminomethyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 107687402
N-carbamoyl-2-[4-(ethylaminomethyl)-2-fluorophenoxy]acetamide
CID 107687126
2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
CID 107688451
1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
CID 107687401
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
N-cyclopropyl-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propanamide
CID 107687315
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide (CID 107687312) is N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide is CCCNCc1ccc(OCC(=O)NCC#N)c(F)c1.
What is the InChIKey of N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide?
The InChIKey is CRTBNUZKQSEPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-6-17-9-11-3-4-13(12(15)8-11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide?
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide has a molecular weight of 279.32 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-4-(propylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 107687312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).