Bencyclane

C₁₉H₃₁NO — CID 2312

About Bencyclane

Bencyclane (PubChem CID 2312) has the molecular formula C₁₉H₃₁NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: Bencyclane
• PubChem CID: 2312
• Molecular Formula: C₁₉H₃₁NO
• Molecular Weight: 289.46 g/mol
• Exact Mass: 289.24
• IUPAC Name: 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
• InChI: InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
• InChIKey: FYJJXENSONZJRG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.46
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bencyclane?

The IUPAC name of Bencyclane (CID 2312) is 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine.

What is the SMILES notation for Bencyclane?

The canonical SMILES for Bencyclane is CN(C)CCCOC1(Cc2ccccc2)CCCCCC1.

What is the InChIKey of Bencyclane?

The InChIKey is FYJJXENSONZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3.

What are the key properties of Bencyclane?

Bencyclane has a molecular weight of 289.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bencyclane is sourced from PubChem (CID 2312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2312 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 301 — approved-drug record (CC BY-SA 4.0)

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