1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone

C19H21NO2 — CID 11500321

IUPAC1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone
SMILESNc1ccc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C19H21NO2/c20-15-2-1-14-6-17(22-16(14)7-15)18(21)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10,20H2
InChIKeyNSEJNGGFLRXDDN-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.41
Rot. Bonds2

About 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone

1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone (PubChem CID 11500321) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone
PubChem CID11500321
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone
SMILESNc1ccc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C19H21NO2/c20-15-2-1-14-6-17(22-16(14)7-15)18(21)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10,20H2
InChIKeyNSEJNGGFLRXDDN-UHFFFAOYSA-N
XLogP4.41
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone?
The IUPAC name of 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone (CID 11500321) is 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone?
The canonical SMILES for 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone is Nc1ccc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)oc2c1.
What is the InChIKey of 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone?
The InChIKey is NSEJNGGFLRXDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c20-15-2-1-14-6-17(22-16(14)7-15)18(21)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10,20H2.
What are the key properties of 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone?
1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone has a molecular weight of 295.38 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(6-amino-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 11500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).