2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide

C14H19N3O2 — CID 78936989

IUPAC2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-13(16)11-4-6-12(7-5-11)19-10-14(18)17-9-3-8-15/h4-7,13H,2-3,9-10,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyKIVSXLZVKGGSFS-ZDUSSCGKSA-N
MW261.32 g/mol
LogP1.51
Rot. Bonds7

About 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide

2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 78936989) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID78936989
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-13(16)11-4-6-12(7-5-11)19-10-14(18)17-9-3-8-15/h4-7,13H,2-3,9-10,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyKIVSXLZVKGGSFS-ZDUSSCGKSA-N
XLogP1.51
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 78937320
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-carbamoylacetamide
CID 30072606
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
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
N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
CID 78934153
2-[4-[(1R)-1-aminopropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63367720
2-[4-[(1R)-1-aminopropyl]phenoxy]acetamide
CID 30072384
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide (CID 78936989) is 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide is CC[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1.
What is the InChIKey of 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is KIVSXLZVKGGSFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-13(16)11-4-6-12(7-5-11)19-10-14(18)17-9-3-8-15/h4-7,13H,2-3,9-10,16H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide?
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 261.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 78936989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).