3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride

C17H18ClN3O — CID 159268545

IUPAC3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride
SMILESN#[N+]c1ccc(N2CCCCC2)c(Oc2ccccc2)c1.[Cl-]
InChIInChI=1S/C17H18N3O.ClH/c18-19-14-9-10-16(20-11-5-2-6-12-20)17(13-14)21-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12H2;1H/q+1;/p-1
InChIKeyKXKHQGWFLVAWOK-UHFFFAOYSA-M
MW315.80 g/mol
LogP1.96
Rot. Bonds3

About 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride

3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride (PubChem CID 159268545) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride.

Molecular Properties

Compound Name3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride
PubChem CID159268545
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride
SMILESN#[N+]c1ccc(N2CCCCC2)c(Oc2ccccc2)c1.[Cl-]
InChIInChI=1S/C17H18N3O.ClH/c18-19-14-9-10-16(20-11-5-2-6-12-20)17(13-14)21-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12H2;1H/q+1;/p-1
InChIKeyKXKHQGWFLVAWOK-UHFFFAOYSA-M
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride?
The IUPAC name of 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride (CID 159268545) is 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride.
What is the SMILES notation for 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride?
The canonical SMILES for 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride is N#[N+]c1ccc(N2CCCCC2)c(Oc2ccccc2)c1.[Cl-].
What is the InChIKey of 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride?
The InChIKey is KXKHQGWFLVAWOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N3O.ClH/c18-19-14-9-10-16(20-11-5-2-6-12-20)17(13-14)21-15-7-3-1-4-8-15;/h1,3-4,7-10,13H,2,5-6,11-12H2;1H/q+1;/p-1.
What are the key properties of 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride?
3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride has a molecular weight of 315.80 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-4-piperidin-1-ylbenzenediazonium chloride is sourced from PubChem (CID 159268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).