4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile

C12H14N2O3 — CID 171901455

IUPAC4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C12H14N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5,7,14H2
InChIKeyZTOOIYGDGHWXCP-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.14
Rot. Bonds5

About 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile

4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901455) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901455
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C12H14N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5,7,14H2
InChIKeyZTOOIYGDGHWXCP-UHFFFAOYSA-N
XLogP0.14
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile (CID 171901455) is 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(C(=O)CN)cc1.
What is the InChIKey of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is ZTOOIYGDGHWXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-6-5-10(15)12(17)9-3-1-8(2-4-9)11(16)7-14/h1-4,10,12,15,17H,5,7,14H2.
What are the key properties of 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile?
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 234.25 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).