[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine

C22H21NO2 — CID 156724899

IUPAC[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine
SMILESNCc1cccc(-c2cc(COC3=CCCC=C3)cc3ccoc23)c1
InChIInChI=1S/C22H21NO2/c23-14-16-5-4-6-18(11-16)21-13-17(12-19-9-10-24-22(19)21)15-25-20-7-2-1-3-8-20/h2,4-13H,1,3,14-15,23H2
InChIKeyGEOPBGGNJKLSAD-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.31
Rot. Bonds5

About [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine

[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine (PubChem CID 156724899) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine
PubChem CID156724899
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine
SMILESNCc1cccc(-c2cc(COC3=CCCC=C3)cc3ccoc23)c1
InChIInChI=1S/C22H21NO2/c23-14-16-5-4-6-18(11-16)21-13-17(12-19-9-10-24-22(19)21)15-25-20-7-2-1-3-8-20/h2,4-13H,1,3,14-15,23H2
InChIKeyGEOPBGGNJKLSAD-UHFFFAOYSA-N
XLogP5.31
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine?
The IUPAC name of [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine (CID 156724899) is [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine.
What is the SMILES notation for [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine?
The canonical SMILES for [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine is NCc1cccc(-c2cc(COC3=CCCC=C3)cc3ccoc23)c1.
What is the InChIKey of [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine?
The InChIKey is GEOPBGGNJKLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c23-14-16-5-4-6-18(11-16)21-13-17(12-19-9-10-24-22(19)21)15-25-20-7-2-1-3-8-20/h2,4-13H,1,3,14-15,23H2.
What are the key properties of [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine?
[3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine has a molecular weight of 331.42 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(cyclohexa-1,5-dien-1-yloxymethyl)-1-benzofuran-7-yl]phenyl]methanamine is sourced from PubChem (CID 156724899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).