2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide

C12H15N3O2 — CID 63367234

IUPAC2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@H](N)c1cccc(OCC(=O)NCC#N)c1
InChIInChI=1S/C12H15N3O2/c1-9(14)10-3-2-4-11(7-10)17-8-12(16)15-6-5-13/h2-4,7,9H,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyJZYYCUZDPQXFDB-VIFPVBQESA-N
MW233.27 g/mol
LogP0.72
Rot. Bonds5

About 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide

2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 63367234) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide
PubChem CID63367234
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@H](N)c1cccc(OCC(=O)NCC#N)c1
InChIInChI=1S/C12H15N3O2/c1-9(14)10-3-2-4-11(7-10)17-8-12(16)15-6-5-13/h2-4,7,9H,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyJZYYCUZDPQXFDB-VIFPVBQESA-N
XLogP0.72
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.72
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

N-(cyanomethyl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 63365692
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-prop-2-enylacetamide
CID 55190627
2-[3-(1-aminoethyl)phenoxy]-N-butan-2-ylacetamide
CID 16787074
2-[3-(1-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 16783350
2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78933475
2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 55188631
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 63367424
N-(cyanomethyl)-2-naphthalen-2-yloxyacetamide
CID 51103110
2-[3-[(1R)-1-aminoethyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 78930302
2-[3-[(1R)-1-aminoethyl]phenoxy]-N-(2-bromophenyl)acetamide
CID 78930303
N-(2-cyanoethyl)-2-[3-[1-(ethylamino)ethyl]phenoxy]acetamide
CID 60883645
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide (CID 63367234) is 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide is C[C@H](N)c1cccc(OCC(=O)NCC#N)c1.
What is the InChIKey of 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is JZYYCUZDPQXFDB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(14)10-3-2-4-11(7-10)17-8-12(16)15-6-5-13/h2-4,7,9H,6,8,14H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide?
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 233.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 63367234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).