3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide

C13H17N3O2 — CID 62623218

IUPAC3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCOc1ccc(N)cc1C#N
InChIInChI=1S/C13H17N3O2/c1-9(2)16-13(17)5-6-18-12-4-3-11(15)7-10(12)8-14/h3-4,7,9H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyWHKITTKXEIGPHC-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.43
Rot. Bonds5

About 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide

3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide (PubChem CID 62623218) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
PubChem CID62623218
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCOc1ccc(N)cc1C#N
InChIInChI=1S/C13H17N3O2/c1-9(2)16-13(17)5-6-18-12-4-3-11(15)7-10(12)8-14/h3-4,7,9H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyWHKITTKXEIGPHC-UHFFFAOYSA-N
XLogP1.43
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
3-(2-acetyl-4-aminophenoxy)-N-propan-2-ylpropanamide
CID 116540898
4-amino-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzamide
CID 106955525
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
2-(4-amino-2-cyanophenoxy)-N-propylacetamide
CID 61268284
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402
N-(5-amino-2-methylphenyl)-3-(2-cyanophenoxy)propanamide
CID 18069922
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide (CID 62623218) is 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCOc1ccc(N)cc1C#N.
What is the InChIKey of 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide?
The InChIKey is WHKITTKXEIGPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)16-13(17)5-6-18-12-4-3-11(15)7-10(12)8-14/h3-4,7,9H,5-6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide?
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide has a molecular weight of 247.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide is sourced from PubChem (CID 62623218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).