3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide

C13H17N3O2 — CID 61093339

IUPAC3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H17N3O2/c1-16(8-3-7-14)13(17)6-9-18-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6,8-9,15H2,1H3
InChIKeyXKDLFVLSOUQCIV-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.41
Rot. Bonds6

About 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide

3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 61093339) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID61093339
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H17N3O2/c1-16(8-3-7-14)13(17)6-9-18-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6,8-9,15H2,1H3
InChIKeyXKDLFVLSOUQCIV-UHFFFAOYSA-N
XLogP1.41
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenoxy)-N-(2-methoxyethyl)-N-methylpropanamide
CID 61128112
3-(3-aminophenoxy)-N-butyl-N-methylpropanamide
CID 61091184
3-(3-aminophenoxy)-N-(2-cyanopropyl)-N-methylpropanamide
CID 61116829
N-(2-cyanoethyl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide
CID 43243762
3-(4-bromo-3-fluorophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 65203657
3-(3-aminophenoxy)-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 61095622
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
3-(3-aminophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 61138990
[3-(dimethylamino)-3-oxopropyl] 2-(3-aminophenoxy)acetate
CID 61322470
3-(3-aminophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 61094495
3-(3-aminophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61093633
3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
CID 43364541

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide (CID 61093339) is 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide is CN(CCC#N)C(=O)CCOc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is XKDLFVLSOUQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(8-3-7-14)13(17)6-9-18-12-5-2-4-11(15)10-12/h2,4-5,10H,3,6,8-9,15H2,1H3.
What are the key properties of 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide?
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 247.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 61093339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).