2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide

C12H16N4O2 — CID 79589161

IUPAC2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide
SMILESCN(C)c1ccc(N)c(OCC(=O)NCC#N)c1
InChIInChI=1S/C12H16N4O2/c1-16(2)9-3-4-10(14)11(7-9)18-8-12(17)15-6-5-13/h3-4,7H,6,8,14H2,1-2H3,(H,15,17)
InChIKeyLFXKFYKPJREIMF-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.35
Rot. Bonds5

About 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide

2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 79589161) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide
PubChem CID79589161
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide
SMILESCN(C)c1ccc(N)c(OCC(=O)NCC#N)c1
InChIInChI=1S/C12H16N4O2/c1-16(2)9-3-4-10(14)11(7-9)18-8-12(17)15-6-5-13/h3-4,7H,6,8,14H2,1-2H3,(H,15,17)
InChIKeyLFXKFYKPJREIMF-UHFFFAOYSA-N
XLogP0.35
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
CID 62017573
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-[2-amino-5-(dimethylamino)phenoxy]ethanol
CID 79589167
3-[2-amino-5-(dimethylamino)phenoxy]-N-cyclopropylpropanamide
CID 79589419
3-[2-amino-5-(dimethylamino)phenoxy]propan-1-ol
CID 79588900
[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61316603
2-(2-amino-5-methoxyphenoxy)-N-(cyclopropylmethyl)acetamide
CID 102702513
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 43267879

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide (CID 79589161) is 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide is CN(C)c1ccc(N)c(OCC(=O)NCC#N)c1.
What is the InChIKey of 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is LFXKFYKPJREIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16(2)9-3-4-10(14)11(7-9)18-8-12(17)15-6-5-13/h3-4,7H,6,8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide?
2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 248.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 79589161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).