Chlorambucil

C₁₄H₁₉Cl₂NO₂ — CID 2708

About Chlorambucil

Chlorambucil (PubChem CID 2708) has the molecular formula C₁₄H₁₉Cl₂NO₂ and a molecular weight of 304.22 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: Chlorambucil
• PubChem CID: 2708
• Molecular Formula: C₁₄H₁₉Cl₂NO₂
• Molecular Weight: 304.22 g/mol
• Exact Mass: 303.08
• IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
• SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
• InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.22
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Chlorambucil?

The IUPAC name of Chlorambucil (CID 2708) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

What is the SMILES notation for Chlorambucil?

The canonical SMILES for Chlorambucil is O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of Chlorambucil?

The InChIKey is JCKYGMPEJWAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19).

What are the key properties of Chlorambucil?

Chlorambucil has a molecular weight of 304.22 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Chlorambucil is sourced from PubChem (CID 2708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2708 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 588 — approved-drug record (CC BY-SA 4.0)

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