Octopamine

C₈H₁₁NO₂ — CID 4581

About Octopamine

Octopamine (PubChem CID 4581) has the molecular formula C₈H₁₁NO₂ and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-(2-amino-1-hydroxyethyl)phenol.

Molecular Properties

• Compound Name: Octopamine
• PubChem CID: 4581
• Molecular Formula: C₈H₁₁NO₂
• Molecular Weight: 153.18 g/mol
• Exact Mass: 153.08
• IUPAC Name: 4-(2-amino-1-hydroxyethyl)phenol
• SMILES: NCC(O)c1ccc(O)cc1
• InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
• InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	153.18
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Octopamine?

The IUPAC name of Octopamine (CID 4581) is 4-(2-amino-1-hydroxyethyl)phenol.

What is the SMILES notation for Octopamine?

The canonical SMILES for Octopamine is NCC(O)c1ccc(O)cc1.

What is the InChIKey of Octopamine?

The InChIKey is QHGUCRYDKWKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2.

What are the key properties of Octopamine?

Octopamine has a molecular weight of 153.18 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Octopamine is sourced from PubChem (CID 4581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4581 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3396 — approved-drug record (CC BY-SA 4.0)

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