1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride

C26H38Cl2N2O — CID 142655339

About 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride

1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride (PubChem CID 142655339) has the molecular formula C26H38Cl2N2O and a molecular weight of 465.51 g/mol. Its IUPAC name is 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride.

Molecular Properties

• Compound Name: 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride
• PubChem CID: 142655339
• Molecular Formula: C26H38Cl2N2O
• Molecular Weight: 465.51 g/mol
• Exact Mass: 464.24
• IUPAC Name: 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride
• SMILES: CCC(CN1CCC2(C)c3cccc(N)c3CC1C2(C)C)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C26H36N2O.2ClH/c1-5-20(29-18-19-10-7-6-8-11-19)17-28-15-14-26(4)22-12-9-13-23(27)21(22)16-24(28)25(26,2)3;;/h6-13,20,24H,5,14-18,27H2,1-4H3;2*1H
• InChIKey: CWSIRYCIEOJMFL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride?

The IUPAC name of 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride (CID 142655339) is 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride.

What is the SMILES notation for 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride?

The canonical SMILES for 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride is CCC(CN1CCC2(C)c3cccc(N)c3CC1C2(C)C)OCc1ccccc1.Cl.Cl.

What is the InChIKey of 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride?

The InChIKey is CWSIRYCIEOJMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O.2ClH/c1-5-20(29-18-19-10-7-6-8-11-19)17-28-15-14-26(4)22-12-9-13-23(27)21(22)16-24(28)25(26,2)3;;/h6-13,20,24H,5,14-18,27H2,1-4H3;2*1H.

What are the key properties of 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride?

1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride has a molecular weight of 465.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride is sourced from PubChem (CID 142655339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).