[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid

C26H28N2O4 — CID 156725019

IUPAC[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
SMILESCCc1cccc(CN)c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.O=CO
InChIInChI=1S/C25H26N2O2.CH2O2/c1-2-19-6-4-8-22(15-27)24(19)29-16-18-12-21-9-10-28-25(21)23(13-18)20-7-3-5-17(11-20)14-26;2-1-3/h3-13H,2,14-16,26-27H2,1H3;1H,(H,2,3)
InChIKeyYSGXIJYDMBHEBR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.86
Rot. Bonds7

About [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid

[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid (PubChem CID 156725019) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid.

Molecular Properties

Compound Name[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
PubChem CID156725019
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
SMILESCCc1cccc(CN)c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.O=CO
InChIInChI=1S/C25H26N2O2.CH2O2/c1-2-19-6-4-8-22(15-27)24(19)29-16-18-12-21-9-10-28-25(21)23(13-18)20-7-3-5-17(11-20)14-26;2-1-3/h3-13H,2,14-16,26-27H2,1H3;1H,(H,2,3)
InChIKeyYSGXIJYDMBHEBR-UHFFFAOYSA-N
XLogP4.86
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid?
The IUPAC name of [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid (CID 156725019) is [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid.
What is the SMILES notation for [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid?
The canonical SMILES for [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid is CCc1cccc(CN)c1OCc1cc(-c2cccc(CN)c2)c2occc2c1.O=CO.
What is the InChIKey of [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid?
The InChIKey is YSGXIJYDMBHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2.CH2O2/c1-2-19-6-4-8-22(15-27)24(19)29-16-18-12-21-9-10-28-25(21)23(13-18)20-7-3-5-17(11-20)14-26;2-1-3/h3-13H,2,14-16,26-27H2,1H3;1H,(H,2,3).
What are the key properties of [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid?
[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid has a molecular weight of 432.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid is sourced from PubChem (CID 156725019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).