2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide

C12H15N3O2 — CID 62017573

IUPAC2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
SMILESCc1ccc(N)c(C)c1OCC(=O)NCC#N
InChIInChI=1S/C12H15N3O2/c1-8-3-4-10(14)9(2)12(8)17-7-11(16)15-6-5-13/h3-4H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyYKSOWNCZXRMSDA-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.90
Rot. Bonds4

About 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide

2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide (PubChem CID 62017573) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
PubChem CID62017573
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
SMILESCc1ccc(N)c(C)c1OCC(=O)NCC#N
InChIInChI=1S/C12H15N3O2/c1-8-3-4-10(14)9(2)12(8)17-7-11(16)15-6-5-13/h3-4H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyYKSOWNCZXRMSDA-UHFFFAOYSA-N
XLogP0.90
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2,6-dimethylphenoxy)-N-ethylacetamide
CID 62018130
2-(3-amino-2,6-dimethylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 62019069
2-(3-amino-2,6-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 62017198
2-(3-amino-2,6-dimethylphenoxy)-N-tert-butylacetamide
CID 62018129
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
2-(3-amino-2,6-dimethylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 62018700
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 112614713
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
2-(3-amino-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 62018877
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
propan-2-yl 2-(3-amino-2,6-dimethylphenoxy)acetate
CID 62019077

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide (CID 62017573) is 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide is Cc1ccc(N)c(C)c1OCC(=O)NCC#N.
What is the InChIKey of 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide?
The InChIKey is YKSOWNCZXRMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-3-4-10(14)9(2)12(8)17-7-11(16)15-6-5-13/h3-4H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide?
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide has a molecular weight of 233.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 62017573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).