Myrtecaine

C₁₇H₃₁NO — CID 76969111

About Myrtecaine

Myrtecaine (PubChem CID 76969111) has the molecular formula C₁₇H₃₁NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine.

Molecular Properties

• Compound Name: Myrtecaine
• PubChem CID: 76969111
• Molecular Formula: C₁₇H₃₁NO
• Molecular Weight: 265.44 g/mol
• Exact Mass: 265.24
• IUPAC Name: 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine
• SMILES: CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1
• InChIKey: BZRYYBWNOUALTQ-HOTGVXAUSA-N
• XLogP: 3.73
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Myrtecaine?

The IUPAC name of Myrtecaine (CID 76969111) is 2-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine.

What is the SMILES notation for Myrtecaine?

The canonical SMILES for Myrtecaine is CCN(CC)CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of Myrtecaine?

The InChIKey is BZRYYBWNOUALTQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1.

What are the key properties of Myrtecaine?

Myrtecaine has a molecular weight of 265.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Myrtecaine is sourced from PubChem (CID 76969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 76969111 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3787 — approved-drug record (CC BY-SA 4.0)

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