Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine

C₁₀H₁₅NO — CID 143275435

About Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine

Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 143275435) has the molecular formula C₁₀H₁₅NO and a molecular weight of 165.24 g/mol. Its IUPAC name is acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine
• PubChem CID: 143275435
• Molecular Formula: C₁₀H₁₅NO
• Molecular Weight: 165.24 g/mol
• Exact Mass: 165.12
• IUPAC Name: acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine
• SMILES: CC1=CC=C(N)CC=C1.CC=O
• InChI: InChI=1S/C8H11N.C2H4O/c1-7-3-2-4-8(9)6-5-7;1-2-3/h2-3,5-6H,4,9H2,1H3;2H,1H3
• InChIKey: KRGYDNMQKJTULT-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 43.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.24
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine?

The IUPAC name of Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine (CID 143275435) is acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine.

What is the SMILES notation for Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine?

The canonical SMILES for Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine is CC1=CC=C(N)CC=C1.CC=O.

What is the InChIKey of Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine?

The InChIKey is KRGYDNMQKJTULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2H4O/c1-7-3-2-4-8(9)6-5-7;1-2-3/h2-3,5-6H,4,9H2,1H3;2H,1H3.

What are the key properties of Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine?

Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 165.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Acetaldehyde;4-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143275435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143275435 — identifiers, structure, computed properties (public domain)

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