3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine

C15H17NO — CID 71541188

IUPAC3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CCC(c2cc3ccccc3o2)C1
InChIInChI=1S/C15H17NO/c1-16-9-5-4-7-13(11-16)15-10-12-6-2-3-8-14(12)17-15/h2-6,8,10,13H,7,9,11H2,1H3
InChIKeyLBMMBEDCUJAMIZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.41
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine

3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 71541188) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID71541188
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CCC(c2cc3ccccc3o2)C1
InChIInChI=1S/C15H17NO/c1-16-9-5-4-7-13(11-16)15-10-12-6-2-3-8-14(12)17-15/h2-6,8,10,13H,7,9,11H2,1H3
InChIKeyLBMMBEDCUJAMIZ-UHFFFAOYSA-N
XLogP3.41
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine (CID 71541188) is 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine is CN1CC=CCC(c2cc3ccccc3o2)C1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is LBMMBEDCUJAMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-16-9-5-4-7-13(11-16)15-10-12-6-2-3-8-14(12)17-15/h2-6,8,10,13H,7,9,11H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine?
3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 227.31 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 71541188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).