N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine

C24H23NO — CID 134949426

IUPACN,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
SMILESc1ccc(CN(Cc2ccccc2)C2CC3OC2c2ccccc23)cc1
InChIInChI=1S/C24H23NO/c1-3-9-18(10-4-1)16-25(17-19-11-5-2-6-12-19)22-15-23-20-13-7-8-14-21(20)24(22)26-23/h1-14,22-24H,15-17H2
InChIKeyCLSFDVVISXPCLI-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.27
Rot. Bonds5

About N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine

N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine (PubChem CID 134949426) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine.

Molecular Properties

Compound NameN,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
PubChem CID134949426
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC NameN,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
SMILESc1ccc(CN(Cc2ccccc2)C2CC3OC2c2ccccc23)cc1
InChIInChI=1S/C24H23NO/c1-3-9-18(10-4-1)16-25(17-19-11-5-2-6-12-19)22-15-23-20-13-7-8-14-21(20)24(22)26-23/h1-14,22-24H,15-17H2
InChIKeyCLSFDVVISXPCLI-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine?
The IUPAC name of N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine (CID 134949426) is N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine.
What is the SMILES notation for N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine?
The canonical SMILES for N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine is c1ccc(CN(Cc2ccccc2)C2CC3OC2c2ccccc23)cc1.
What is the InChIKey of N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine?
The InChIKey is CLSFDVVISXPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c1-3-9-18(10-4-1)16-25(17-19-11-5-2-6-12-19)22-15-23-20-13-7-8-14-21(20)24(22)26-23/h1-14,22-24H,15-17H2.
What are the key properties of N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine?
N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine has a molecular weight of 341.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine is sourced from PubChem (CID 134949426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).