2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine

C15H20N2O — CID 82385581

IUPAC2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine
SMILESCc1oc2ccccc2c1C1CCCCCN1N
InChIInChI=1S/C15H20N2O/c1-11-15(12-7-4-5-9-14(12)18-11)13-8-3-2-6-10-17(13)16/h4-5,7,9,13H,2-3,6,8,10,16H2,1H3
InChIKeyIJWGGRHAAHUFEE-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.53
Rot. Bonds1

About 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine

2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine (PubChem CID 82385581) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine.

Molecular Properties

Compound Name2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine
PubChem CID82385581
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine
SMILESCc1oc2ccccc2c1C1CCCCCN1N
InChIInChI=1S/C15H20N2O/c1-11-15(12-7-4-5-9-14(12)18-11)13-8-3-2-6-10-17(13)16/h4-5,7,9,13H,2-3,6,8,10,16H2,1H3
InChIKeyIJWGGRHAAHUFEE-UHFFFAOYSA-N
XLogP3.53
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine?
The IUPAC name of 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine (CID 82385581) is 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine.
What is the SMILES notation for 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine?
The canonical SMILES for 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine is Cc1oc2ccccc2c1C1CCCCCN1N.
What is the InChIKey of 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine?
The InChIKey is IJWGGRHAAHUFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-15(12-7-4-5-9-14(12)18-11)13-8-3-2-6-10-17(13)16/h4-5,7,9,13H,2-3,6,8,10,16H2,1H3.
What are the key properties of 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine?
2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-benzofuran-3-yl)azepan-1-amine is sourced from PubChem (CID 82385581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).