[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine

C20H21NO2 — CID 166942961

IUPAC[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine
SMILESC/C=C(\C)OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C20H21NO2/c1-3-14(2)23-13-16-10-18-7-8-22-20(18)19(11-16)17-6-4-5-15(9-17)12-21/h3-11H,12-13,21H2,1-2H3/b14-3+
InChIKeyKEMCKKJSQMVNRT-LZWSPWQCSA-N
MW307.39 g/mol
LogP5.00
Rot. Bonds5

About [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine

[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine (PubChem CID 166942961) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine
PubChem CID166942961
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine
SMILESC/C=C(\C)OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C20H21NO2/c1-3-14(2)23-13-16-10-18-7-8-22-20(18)19(11-16)17-6-4-5-15(9-17)12-21/h3-11H,12-13,21H2,1-2H3/b14-3+
InChIKeyKEMCKKJSQMVNRT-LZWSPWQCSA-N
XLogP5.00
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine?
The IUPAC name of [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine (CID 166942961) is [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine.
What is the SMILES notation for [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine?
The canonical SMILES for [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine is C/C=C(\C)OCc1cc(-c2cccc(CN)c2)c2occc2c1.
What is the InChIKey of [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine?
The InChIKey is KEMCKKJSQMVNRT-LZWSPWQCSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-14(2)23-13-16-10-18-7-8-22-20(18)19(11-16)17-6-4-5-15(9-17)12-21/h3-11H,12-13,21H2,1-2H3/b14-3+.
What are the key properties of [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine?
[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine has a molecular weight of 307.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine is sourced from PubChem (CID 166942961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).