4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile

C17H18N2O2 — CID 21396596

IUPAC4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
SMILESCC(O)(CCC#N)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H18N2O2/c1-17(20,11-2-12-18)13-3-7-15(8-4-13)21-16-9-5-14(19)6-10-16/h3-10,20H,2,11,19H2,1H3
InChIKeyWQLLVESCFMBOMU-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.57
Rot. Bonds5

About 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile

4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile (PubChem CID 21396596) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
PubChem CID21396596
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
SMILESCC(O)(CCC#N)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H18N2O2/c1-17(20,11-2-12-18)13-3-7-15(8-4-13)21-16-9-5-14(19)6-10-16/h3-10,20H,2,11,19H2,1H3
InChIKeyWQLLVESCFMBOMU-UHFFFAOYSA-N
XLogP3.57
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile 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-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile?
The IUPAC name of 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile (CID 21396596) is 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile.
What is the SMILES notation for 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile?
The canonical SMILES for 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile is CC(O)(CCC#N)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile?
The InChIKey is WQLLVESCFMBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(20,11-2-12-18)13-3-7-15(8-4-13)21-16-9-5-14(19)6-10-16/h3-10,20H,2,11,19H2,1H3.
What are the key properties of 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile?
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile has a molecular weight of 282.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile is sourced from PubChem (CID 21396596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).