4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile

C12H15N3O — CID 104711326

IUPAC4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CCC(O)CC2)c1
InChIInChI=1S/C12H15N3O/c13-8-9-1-2-11(14)12(7-9)15-5-3-10(16)4-6-15/h1-2,7,10,16H,3-6,14H2
InChIKeyYTAZNPFISWRGOZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.10
Rot. Bonds1

About 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile

4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 104711326) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
PubChem CID104711326
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N)c(N2CCC(O)CC2)c1
InChIInChI=1S/C12H15N3O/c13-8-9-1-2-11(14)12(7-9)15-5-3-10(16)4-6-15/h1-2,7,10,16H,3-6,14H2
InChIKeyYTAZNPFISWRGOZ-UHFFFAOYSA-N
XLogP1.10
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile (CID 104711326) is 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile is N#Cc1ccc(N)c(N2CCC(O)CC2)c1.
What is the InChIKey of 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is YTAZNPFISWRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-8-9-1-2-11(14)12(7-9)15-5-3-10(16)4-6-15/h1-2,7,10,16H,3-6,14H2.
What are the key properties of 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile?
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 104711326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).