2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide

C13H16ClN3O3 — CID 104666924

IUPAC2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
SMILESCOc1cc(Cl)cc(CCN)c1OCC(=O)NCC#N
InChIInChI=1S/C13H16ClN3O3/c1-19-11-7-10(14)6-9(2-3-15)13(11)20-8-12(18)17-5-4-16/h6-7H,2-3,5,8,15H2,1H3,(H,17,18)
InChIKeyTVRQVMBACZIURD-UHFFFAOYSA-N
MW297.74 g/mol
LogP0.87
Rot. Bonds7

About 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide (PubChem CID 104666924) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
PubChem CID104666924
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
SMILESCOc1cc(Cl)cc(CCN)c1OCC(=O)NCC#N
InChIInChI=1S/C13H16ClN3O3/c1-19-11-7-10(14)6-9(2-3-15)13(11)20-8-12(18)17-5-4-16/h6-7H,2-3,5,8,15H2,1H3,(H,17,18)
InChIKeyTVRQVMBACZIURD-UHFFFAOYSA-N
XLogP0.87
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 104666718
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
CID 104666722
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 112614713
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 104666760
2-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylacetamide
CID 54931009
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 43516619
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
2-(2-amino-6-bromo-4-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 43379165

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide (CID 104666924) is 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide is COc1cc(Cl)cc(CCN)c1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is TVRQVMBACZIURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-19-11-7-10(14)6-9(2-3-15)13(11)20-8-12(18)17-5-4-16/h6-7H,2-3,5,8,15H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 297.74 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 104666924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).