2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide

C13H17N3O2 — CID 112614713

IUPAC2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
SMILESCc1cccc(CCN)c1OCC(=O)NCC#N
InChIInChI=1S/C13H17N3O2/c1-10-3-2-4-11(5-6-14)13(10)18-9-12(17)16-8-7-15/h2-4H,5-6,8-9,14H2,1H3,(H,16,17)
InChIKeyVNHDWPYQNAVXNC-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.51
Rot. Bonds6

About 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide

2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide (PubChem CID 112614713) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
PubChem CID112614713
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide
SMILESCc1cccc(CCN)c1OCC(=O)NCC#N
InChIInChI=1S/C13H17N3O2/c1-10-3-2-4-11(5-6-14)13(10)18-9-12(17)16-8-7-15/h2-4H,5-6,8-9,14H2,1H3,(H,16,17)
InChIKeyVNHDWPYQNAVXNC-UHFFFAOYSA-N
XLogP0.51
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethyl)-6-methylphenoxy]-N-tert-butylacetamide
CID 112614743
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 112607908
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115957680
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-pentan-2-ylacetamide
CID 115957606
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
CID 62017573
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 112608234
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
5-[2-(2-aminoethyl)-6-methylphenoxy]pentanenitrile
CID 112614744
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 115958200
N-(4-aminobutyl)-2-(2,6-dimethylphenoxy)acetamide
CID 82335715
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
2-[2-(2-aminoethyl)-6-chlorophenoxy]-N-ethylacetamide
CID 112615081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide (CID 112614713) is 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide is Cc1cccc(CCN)c1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is VNHDWPYQNAVXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-3-2-4-11(5-6-14)13(10)18-9-12(17)16-8-7-15/h2-4H,5-6,8-9,14H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide?
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 247.30 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-6-methylphenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 112614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).