Mechlorethamine

C₅H₁₁Cl₂N — CID 4033

About Mechlorethamine

Mechlorethamine (PubChem CID 4033) has the molecular formula C₅H₁₁Cl₂N and a molecular weight of 156.06 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine.

Molecular Properties

• Compound Name: Mechlorethamine
• PubChem CID: 4033
• Molecular Formula: C₅H₁₁Cl₂N
• Molecular Weight: 156.06 g/mol
• Exact Mass: 155.03
• IUPAC Name: 2-chloro-N-(2-chloroethyl)-N-methylethanamine
• SMILES: CN(CCCl)CCCl
• InChI: InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
• InChIKey: HAWPXGHAZFHHAD-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.06
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Mechlorethamine?

The IUPAC name of Mechlorethamine (CID 4033) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine.

What is the SMILES notation for Mechlorethamine?

The canonical SMILES for Mechlorethamine is CN(CCCl)CCCl.

What is the InChIKey of Mechlorethamine?

The InChIKey is HAWPXGHAZFHHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3.

What are the key properties of Mechlorethamine?

Mechlorethamine has a molecular weight of 156.06 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Mechlorethamine is sourced from PubChem (CID 4033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4033 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1647 — approved-drug record (CC BY-SA 4.0)

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