2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide

C13H17N3O2 — CID 78933215

IUPAC2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESC[C@@H](N)c1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C13H17N3O2/c1-10(15)11-3-5-12(6-4-11)18-9-13(17)16-8-2-7-14/h3-6,10H,2,8-9,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyLKPJSFCKSYMDPQ-SNVBAGLBSA-N
MW247.30 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide

2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 78933215) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID78933215
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESC[C@@H](N)c1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C13H17N3O2/c1-10(15)11-3-5-12(6-4-11)18-9-13(17)16-8-2-7-14/h3-6,10H,2,8-9,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyLKPJSFCKSYMDPQ-SNVBAGLBSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718715
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150
2-[4-(1-aminoethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 16794372
2-[4-[(1S)-1-aminoethyl]phenoxy]-N-prop-2-enylacetamide
CID 78932793
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63062702
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63367621
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
CID 75454453
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide (CID 78933215) is 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide is C[C@@H](N)c1ccc(OCC(=O)NCCC#N)cc1.
What is the InChIKey of 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is LKPJSFCKSYMDPQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(15)11-3-5-12(6-4-11)18-9-13(17)16-8-2-7-14/h3-6,10H,2,8-9,15H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide?
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 247.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 78933215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).