2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide

C12H15N3O2 — CID 61313604

IUPAC2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(OCC(=O)NCCC#N)c(N)c1
InChIInChI=1S/C12H15N3O2/c1-9-3-4-11(10(14)7-9)17-8-12(16)15-6-2-5-13/h3-4,7H,2,6,8,14H2,1H3,(H,15,16)
InChIKeyQSAJLLMUKDXFFR-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.99
Rot. Bonds5

About 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide

2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide (PubChem CID 61313604) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
PubChem CID61313604
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(OCC(=O)NCCC#N)c(N)c1
InChIInChI=1S/C12H15N3O2/c1-9-3-4-11(10(14)7-9)17-8-12(16)15-6-2-5-13/h3-4,7H,2,6,8,14H2,1H3,(H,15,16)
InChIKeyQSAJLLMUKDXFFR-UHFFFAOYSA-N
XLogP0.99
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
2-(2-amino-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957008
2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107694739
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide (CID 61313604) is 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide is Cc1ccc(OCC(=O)NCCC#N)c(N)c1.
What is the InChIKey of 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide?
The InChIKey is QSAJLLMUKDXFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-3-4-11(10(14)7-9)17-8-12(16)15-6-2-5-13/h3-4,7H,2,6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide?
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide has a molecular weight of 233.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 61313604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).