4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine

C17H19N3O2 — CID 166634302

IUPAC4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine
SMILESCOCCCNc1cc(-c2ccc3occc3c2)cc(N)n1
InChIInChI=1S/C17H19N3O2/c1-21-7-2-6-19-17-11-14(10-16(18)20-17)12-3-4-15-13(9-12)5-8-22-15/h3-5,8-11H,2,6-7H2,1H3,(H3,18,19,20)
InChIKeyWJPAALSMUAZBSF-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.53
Rot. Bonds6

About 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine

4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine (PubChem CID 166634302) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine
PubChem CID166634302
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine
SMILESCOCCCNc1cc(-c2ccc3occc3c2)cc(N)n1
InChIInChI=1S/C17H19N3O2/c1-21-7-2-6-19-17-11-14(10-16(18)20-17)12-3-4-15-13(9-12)5-8-22-15/h3-5,8-11H,2,6-7H2,1H3,(H3,18,19,20)
InChIKeyWJPAALSMUAZBSF-UHFFFAOYSA-N
XLogP3.53
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine?
The IUPAC name of 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine (CID 166634302) is 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine.
What is the SMILES notation for 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine?
The canonical SMILES for 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine is COCCCNc1cc(-c2ccc3occc3c2)cc(N)n1.
What is the InChIKey of 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine?
The InChIKey is WJPAALSMUAZBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-21-7-2-6-19-17-11-14(10-16(18)20-17)12-3-4-15-13(9-12)5-8-22-15/h3-5,8-11H,2,6-7H2,1H3,(H3,18,19,20).
What are the key properties of 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine?
4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine has a molecular weight of 297.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine is sourced from PubChem (CID 166634302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).