7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene

C33H32N2 — CID 145299691

About 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene

7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene (PubChem CID 145299691) has the molecular formula C33H32N2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene.

Molecular Properties

• Compound Name: 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene
• PubChem CID: 145299691
• Molecular Formula: C33H32N2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.26
• IUPAC Name: 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene
• SMILES: Cc1ccccc1.Nc1cccc(Cc2ccccc2)c1.c1ccc2c(c1)C2.c1ccc2c(c1)N2
• InChI: InChI=1S/C13H13N.C7H6.C7H8.C6H5N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-7-5-6(7)3-1;1-7-5-3-2-4-6-7;1-2-4-6-5(3-1)7-6/h1-8,10H,9,14H2;1-4H,5H2;2-6H,1H3;1-4,7H
• InChIKey: SBQGJIJLWJZVGZ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 47.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene?

The IUPAC name of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene (CID 145299691) is 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene.

What is the SMILES notation for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene?

The canonical SMILES for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene is Cc1ccccc1.Nc1cccc(Cc2ccccc2)c1.c1ccc2c(c1)C2.c1ccc2c(c1)N2.

What is the InChIKey of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene?

The InChIKey is SBQGJIJLWJZVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C7H6.C7H8.C6H5N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-7-5-6(7)3-1;1-7-5-3-2-4-6-7;1-2-4-6-5(3-1)7-6/h1-8,10H,9,14H2;1-4H,5H2;2-6H,1H3;1-4,7H.

What are the key properties of 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene?

7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene has a molecular weight of 456.63 g/mol, XLogP of 8.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azabicyclo[4.1.0]hepta-1,3,5-triene;3-benzylaniline;bicyclo[4.1.0]hepta-1,3,5-triene;toluene is sourced from PubChem (CID 145299691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).