3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane

C₁₈H₂₉N — CID 167466821

About 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane

3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane (PubChem CID 167466821) has the molecular formula C₁₈H₂₉N and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane.

Molecular Properties

• Compound Name: 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
• PubChem CID: 167466821
• Molecular Formula: C₁₈H₂₉N
• Molecular Weight: 259.44 g/mol
• Exact Mass: 259.23
• IUPAC Name: 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
• SMILES: CC.CC.CC#CCN1CCc2ccccc2CC1
• InChI: InChI=1S/C14H17N.2C2H6/c1-2-3-10-15-11-8-13-6-4-5-7-14(13)9-12-15;2*1-2/h4-7H,8-12H2,1H3;2*1-2H3
• InChIKey: BSRPDYPRXCCPCR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?

The IUPAC name of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane (CID 167466821) is 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane.

What is the SMILES notation for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?

The canonical SMILES for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane is CC.CC.CC#CCN1CCc2ccccc2CC1.

What is the InChIKey of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?

The InChIKey is BSRPDYPRXCCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.2C2H6/c1-2-3-10-15-11-8-13-6-4-5-7-14(13)9-12-15;2*1-2/h4-7H,8-12H2,1H3;2*1-2H3.

What are the key properties of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?

3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane has a molecular weight of 259.44 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane is sourced from PubChem (CID 167466821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167466821 — identifiers, structure, computed properties (public domain)

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