2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide

C12H14FN3O2 — CID 107694739

IUPAC2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)COc1ccc(F)cc1CN
InChIInChI=1S/C12H14FN3O2/c13-10-2-3-11(9(6-10)7-15)18-8-12(17)16-5-1-4-14/h2-3,6H,1,5,7-8,15H2,(H,16,17)
InChIKeyMPCZHHHGQJLLFQ-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.69
Rot. Bonds6

About 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide

2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 107694739) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID107694739
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)COc1ccc(F)cc1CN
InChIInChI=1S/C12H14FN3O2/c13-10-2-3-11(9(6-10)7-15)18-8-12(17)16-5-1-4-14/h2-3,6H,1,5,7-8,15H2,(H,16,17)
InChIKeyMPCZHHHGQJLLFQ-UHFFFAOYSA-N
XLogP0.69
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
2-[2-(aminomethyl)-6-ethoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 60879269
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
N-(2-cyanoethyl)-2-[2-(ethylaminomethyl)phenoxy]acetamide
CID 60881968
N-(2-aminoethyl)-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102980804
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
CID 60882577
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-methylphenyl)acetamide
CID 107694923
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
CID 63320403
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide (CID 107694739) is 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)COc1ccc(F)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is MPCZHHHGQJLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-10-2-3-11(9(6-10)7-15)18-8-12(17)16-5-1-4-14/h2-3,6H,1,5,7-8,15H2,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 251.26 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 107694739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).