3-phenoxy-5-pyridin-1-ium-3-yloxyaniline

C17H15N2O2+ — CID 4744606

IUPAC3-phenoxy-5-pyridin-1-ium-3-yloxyaniline
SMILESNc1cc(Oc2ccccc2)cc(Oc2ccc[nH+]c2)c1
InChIInChI=1S/C17H14N2O2/c18-13-9-16(20-14-5-2-1-3-6-14)11-17(10-13)21-15-7-4-8-19-12-15/h1-12H,18H2/p+1
InChIKeyIBAYYEJJCOXXGB-UHFFFAOYSA-O
MW279.32 g/mol
LogP3.67
Rot. Bonds4

About 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline

3-phenoxy-5-pyridin-1-ium-3-yloxyaniline (PubChem CID 4744606) has the molecular formula C17H15N2O2+ and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline.

Molecular Properties

Compound Name3-phenoxy-5-pyridin-1-ium-3-yloxyaniline
PubChem CID4744606
Molecular FormulaC17H15N2O2+
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Name3-phenoxy-5-pyridin-1-ium-3-yloxyaniline
SMILESNc1cc(Oc2ccccc2)cc(Oc2ccc[nH+]c2)c1
InChIInChI=1S/C17H14N2O2/c18-13-9-16(20-14-5-2-1-3-6-14)11-17(10-13)21-15-7-4-8-19-12-15/h1-12H,18H2/p+1
InChIKeyIBAYYEJJCOXXGB-UHFFFAOYSA-O
XLogP3.67
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline?
The IUPAC name of 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline (CID 4744606) is 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline.
What is the SMILES notation for 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline?
The canonical SMILES for 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline is Nc1cc(Oc2ccccc2)cc(Oc2ccc[nH+]c2)c1.
What is the InChIKey of 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline?
The InChIKey is IBAYYEJJCOXXGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N2O2/c18-13-9-16(20-14-5-2-1-3-6-14)11-17(10-13)21-15-7-4-8-19-12-15/h1-12H,18H2/p+1.
What are the key properties of 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline?
3-phenoxy-5-pyridin-1-ium-3-yloxyaniline has a molecular weight of 279.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-5-pyridin-1-ium-3-yloxyaniline is sourced from PubChem (CID 4744606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).