Pharmaceutical impurity

Dronedarone Intermediate 4

Dronedarone Intermediate 4 is listed in the pharmaceutical impurity collection under CAS 36421-15-5. Its represented structure has formula C11H24ClN and a calculated molecular weight of 205.77 g/mol.

2D chemical structure

Chemical identity

Catalog name: Dronedarone Intermediate 4
Common name: Dronedarone Intermediate 4
Chemical name: N-butyl-N-(3-chloropropyl)butan-1-amine
CAS: 36421-15-5
SMILES: CCCCN(CCCC)CCCCl
InChI: InChI=1S/C11H24ClN/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-11H2,1-2H3
InChIKey: ANLMKUQEPXRMGV-UHFFFAOYSA-N

Record ID: A78f06ce512c7

Computed properties

C11H24ClN Molecular formula

205.773 g/molMolecular weight

205.1597 DaMonoisotopic exact mass

3.24 Å²Topological polar surface area

3.5175 Calculated LogP (Wildman–Crippen)

61.593 cm³/molMolar refractivity (Wildman–Crippen)

1 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	205.773	18.81
Calculated LogP (Wildman–Crippen)	3.5175	71.07
Topological polar surface area	3.24	1.30
Hydrogen-bond acceptors	1	4.43
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	9	86.25

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C11H24ClN	dimensionless
Molecular weight	205.773	g/mol
Monoisotopic exact mass	205.1597	Da
Topological polar surface area	3.24	Å²
Calculated LogP (Wildman–Crippen)	3.5175	dimensionless
Molar refractivity (Wildman–Crippen)	61.593	cm³/mol
Hydrogen-bond acceptors	1	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	9	count
Heavy atoms	13	count
Heteroatoms	2	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	88.4518	Å²
Valence electrons	80	count
Radical electrons	0	count
Bertz complexity	77.0715	index
Balaban J	3.468	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Dronedarone Intermediate 4

Qualification and safety assessment of Dronedarone Intermediate 4

Explore toxicological qualification of Dronedarone Intermediate 4 and ICH M7 mutagenic impurity assessment of Dronedarone Intermediate 4 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Dronedarone Intermediate 4 and acceptable intake and limit justification for Dronedarone Intermediate 4. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Dronedarone Intermediate 4

Explore Altox services and software through the Altox Pharma-Hub.