[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine

C14H17NO2 — CID 76943731

IUPAC[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine
SMILESCC=CCOCc1oc2ccccc2c1CN
InChIInChI=1S/C14H17NO2/c1-2-3-8-16-10-14-12(9-15)11-6-4-5-7-13(11)17-14/h2-7H,8-10,15H2,1H3
InChIKeyCCRAKLPTEQUTQX-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.98
Rot. Bonds5

About [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine

[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine (PubChem CID 76943731) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine.

Molecular Properties

Compound Name[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine
PubChem CID76943731
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine
SMILESCC=CCOCc1oc2ccccc2c1CN
InChIInChI=1S/C14H17NO2/c1-2-3-8-16-10-14-12(9-15)11-6-4-5-7-13(11)17-14/h2-7H,8-10,15H2,1H3
InChIKeyCCRAKLPTEQUTQX-UHFFFAOYSA-N
XLogP2.98
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]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 [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine?
The IUPAC name of [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine (CID 76943731) is [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine.
What is the SMILES notation for [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine?
The canonical SMILES for [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine is CC=CCOCc1oc2ccccc2c1CN.
What is the InChIKey of [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine?
The InChIKey is CCRAKLPTEQUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-8-16-10-14-12(9-15)11-6-4-5-7-13(11)17-14/h2-7H,8-10,15H2,1H3.
What are the key properties of [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine?
[2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine has a molecular weight of 231.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(but-2-enoxymethyl)-1-benzofuran-3-yl]methanamine is sourced from PubChem (CID 76943731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).