3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid

C12H14N2O3 — CID 143613323

IUPAC3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
SMILESN#CC(Cc1ccc(OCCN)cc1)C(=O)O
InChIInChI=1S/C12H14N2O3/c13-5-6-17-11-3-1-9(2-4-11)7-10(8-14)12(15)16/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyPYXBAKAOEGQJEP-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.79
Rot. Bonds6

About 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid

3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid (PubChem CID 143613323) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
PubChem CID143613323
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
SMILESN#CC(Cc1ccc(OCCN)cc1)C(=O)O
InChIInChI=1S/C12H14N2O3/c13-5-6-17-11-3-1-9(2-4-11)7-10(8-14)12(15)16/h1-4,10H,5-7,13H2,(H,15,16)
InChIKeyPYXBAKAOEGQJEP-UHFFFAOYSA-N
XLogP0.79
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
CID 69176429
(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
CID 69176855
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
CID 175897447
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
CID 18625895
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
CID 88967264
CID 88967264
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid?
The IUPAC name of 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid (CID 143613323) is 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid.
What is the SMILES notation for 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid?
The canonical SMILES for 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid is N#CC(Cc1ccc(OCCN)cc1)C(=O)O.
What is the InChIKey of 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid?
The InChIKey is PYXBAKAOEGQJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-5-6-17-11-3-1-9(2-4-11)7-10(8-14)12(15)16/h1-4,10H,5-7,13H2,(H,15,16).
What are the key properties of 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid?
3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid is sourced from PubChem (CID 143613323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).