5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C18H19NO — CID 85382062

IUPAC5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC(NC1=CC(=O)C2C3C=CC(C3)C12)c1ccccc1
InChIInChI=1S/C18H19NO/c1-11(12-5-3-2-4-6-12)19-15-10-16(20)18-14-8-7-13(9-14)17(15)18/h2-8,10-11,13-14,17-19H,9H2,1H3
InChIKeyCLEMNEWPUQGOIO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.24
Rot. Bonds3

About 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 85382062) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID85382062
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC(NC1=CC(=O)C2C3C=CC(C3)C12)c1ccccc1
InChIInChI=1S/C18H19NO/c1-11(12-5-3-2-4-6-12)19-15-10-16(20)18-14-8-7-13(9-14)17(15)18/h2-8,10-11,13-14,17-19H,9H2,1H3
InChIKeyCLEMNEWPUQGOIO-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
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 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 85382062) is 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CC(NC1=CC(=O)C2C3C=CC(C3)C12)c1ccccc1.
What is the InChIKey of 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is CLEMNEWPUQGOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-11(12-5-3-2-4-6-12)19-15-10-16(20)18-14-8-7-13(9-14)17(15)18/h2-8,10-11,13-14,17-19H,9H2,1H3.
What are the key properties of 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 265.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethylamino)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 85382062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).