9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine

C28H32N2 — CID 46902415

IUPAC9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine
SMILESCCN(CCc1ccccc1)c1ccc2c(c1)C1CC2CCN1Cc1ccccc1
InChIInChI=1S/C28H32N2/c1-2-29(17-15-22-9-5-3-6-10-22)25-13-14-26-24-16-18-30(28(19-24)27(26)20-25)21-23-11-7-4-8-12-23/h3-14,20,24,28H,2,15-19,21H2,1H3
InChIKeyULYAKHQKGNQHEA-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.19
Rot. Bonds7

About 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine

9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine (PubChem CID 46902415) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine.

Molecular Properties

Compound Name9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine
PubChem CID46902415
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine
SMILESCCN(CCc1ccccc1)c1ccc2c(c1)C1CC2CCN1Cc1ccccc1
InChIInChI=1S/C28H32N2/c1-2-29(17-15-22-9-5-3-6-10-22)25-13-14-26-24-16-18-30(28(19-24)27(26)20-25)21-23-11-7-4-8-12-23/h3-14,20,24,28H,2,15-19,21H2,1H3
InChIKeyULYAKHQKGNQHEA-UHFFFAOYSA-N
XLogP6.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine?
The IUPAC name of 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine (CID 46902415) is 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine.
What is the SMILES notation for 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine?
The canonical SMILES for 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine is CCN(CCc1ccccc1)c1ccc2c(c1)C1CC2CCN1Cc1ccccc1.
What is the InChIKey of 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine?
The InChIKey is ULYAKHQKGNQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2/c1-2-29(17-15-22-9-5-3-6-10-22)25-13-14-26-24-16-18-30(28(19-24)27(26)20-25)21-23-11-7-4-8-12-23/h3-14,20,24,28H,2,15-19,21H2,1H3.
What are the key properties of 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine?
9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine has a molecular weight of 396.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-ethyl-N-(2-phenylethyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-5-amine is sourced from PubChem (CID 46902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).