Phenoxybenzamine

C₁₈H₂₂ClNO — CID 4768

About Phenoxybenzamine

Phenoxybenzamine (PubChem CID 4768) has the molecular formula C₁₈H₂₂ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine.

Molecular Properties

• Compound Name: Phenoxybenzamine
• PubChem CID: 4768
• Molecular Formula: C₁₈H₂₂ClNO
• Molecular Weight: 303.83 g/mol
• Exact Mass: 303.14
• IUPAC Name: N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine
• SMILES: CC(COc1ccccc1)N(CCCl)Cc1ccccc1
• InChI: InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
• InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.83
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenoxybenzamine?

The IUPAC name of Phenoxybenzamine (CID 4768) is N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine.

What is the SMILES notation for Phenoxybenzamine?

The canonical SMILES for Phenoxybenzamine is CC(COc1ccccc1)N(CCCl)Cc1ccccc1.

What is the InChIKey of Phenoxybenzamine?

The InChIKey is QZVCTJOXCFMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3.

What are the key properties of Phenoxybenzamine?

Phenoxybenzamine has a molecular weight of 303.83 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Phenoxybenzamine is sourced from PubChem (CID 4768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4768 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2136 — approved-drug record (CC BY-SA 4.0)

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