4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol

C19H16N2O3 — CID 11551495

IUPAC4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol
SMILESOc1ccc(-c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C19H16N2O3/c22-17-4-2-14(3-5-17)15-8-16(11-20-10-15)21-9-13-1-6-18-19(7-13)24-12-23-18/h1-8,10-11,21-22H,9,12H2
InChIKeyCOMIATJOPUPKPV-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.80
Rot. Bonds4

About 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol

4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol (PubChem CID 11551495) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol
PubChem CID11551495
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol
SMILESOc1ccc(-c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C19H16N2O3/c22-17-4-2-14(3-5-17)15-8-16(11-20-10-15)21-9-13-1-6-18-19(7-13)24-12-23-18/h1-8,10-11,21-22H,9,12H2
InChIKeyCOMIATJOPUPKPV-UHFFFAOYSA-N
XLogP3.80
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol (CID 11551495) is 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol is Oc1ccc(-c2cncc(NCc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol?
The InChIKey is COMIATJOPUPKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-17-4-2-14(3-5-17)15-8-16(11-20-10-15)21-9-13-1-6-18-19(7-13)24-12-23-18/h1-8,10-11,21-22H,9,12H2.
What are the key properties of 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol?
4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol has a molecular weight of 320.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol is sourced from PubChem (CID 11551495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).