3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione

C36H34N4O4 — CID 69466976

About 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione

3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione (PubChem CID 69466976) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione
• PubChem CID: 69466976
• Molecular Formula: C36H34N4O4
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione
• SMILES: NCCCOc1ccc(-c2cccnc2)cc1.O=C1c2ccccc2C(=O)N1CCCOc1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C22H18N2O3.C14H16N2O/c25-21-19-9-1-2-10-20(19)22(26)24(21)12-5-13-27-18-8-3-6-16(14-18)17-7-4-11-23-15-17;15-8-2-10-17-14-6-4-12(5-7-14)13-3-1-9-16-11-13/h1-4,6-11,14-15H,5,12-13H2;1,3-7,9,11H,2,8,10,15H2
• InChIKey: UMPNBQXFNNPTEQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione?

The IUPAC name of 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione (CID 69466976) is 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione.

What is the SMILES notation for 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione?

The canonical SMILES for 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione is NCCCOc1ccc(-c2cccnc2)cc1.O=C1c2ccccc2C(=O)N1CCCOc1cccc(-c2cccnc2)c1.

What is the InChIKey of 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione?

The InChIKey is UMPNBQXFNNPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C14H16N2O/c25-21-19-9-1-2-10-20(19)22(26)24(21)12-5-13-27-18-8-3-6-16(14-18)17-7-4-11-23-15-17;15-8-2-10-17-14-6-4-12(5-7-14)13-3-1-9-16-11-13/h1-4,6-11,14-15H,5,12-13H2;1,3-7,9,11H,2,8,10,15H2.

What are the key properties of 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione?

3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione has a molecular weight of 586.69 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-pyridin-3-ylphenoxy)propan-1-amine;2-[3-(3-pyridin-3-ylphenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 69466976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).