[3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione

C39H32N2O8 — CID 157302774

About [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione

[3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 157302774) has the molecular formula C39H32N2O8 and a molecular weight of 656.69 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
• PubChem CID: 157302774
• Molecular Formula: C39H32N2O8
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.22
• IUPAC Name: [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
• SMILES: CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.NCc1cccc(CN)c1
• InChI: InChI=1S/C31H20O8.C8H12N2/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;9-5-7-2-1-3-8(4-7)6-10/h3-16H,1-2H3;1-4H,5-6,9-10H2
• InChIKey: BCCDGIXMHLZOHZ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 157.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?

The IUPAC name of [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione (CID 157302774) is [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?

The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.NCc1cccc(CN)c1.

What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?

The InChIKey is BCCDGIXMHLZOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O8.C8H12N2/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;9-5-7-2-1-3-8(4-7)6-10/h3-16H,1-2H3;1-4H,5-6,9-10H2.

What are the key properties of [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione?

[3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 656.69 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 157302774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).