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Pharmaceutical impurity

Chlorphenamine impurity C

Chlorphenamine impurity C is listed in the pharmaceutical impurity collection under CAS 20619-12-9. Its represented structure has formula C15H17ClN2 and a calculated molecular weight of 260.77 g/mol.

2D chemical structure

H N C l N

Chemical identity

Catalog name
Chlorphenamine impurity C
Common name
Chlorphenamine impurity C
Chemical name
3-(4-chlorophenyl)-N-methyl-3-pyridin-2-ylpropan-1-amine
CAS
20619-12-9
SMILES
CNCCC(c1ccc(Cl)cc1)c1ccccn1
InChI
InChI=1S/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3
InChIKey
UICFCNIVUDNZSW-UHFFFAOYSA-N
Associated API
chlorpheniramine | Chlorphenamine

Record ID: Aba373a0ea3c9

Computed properties

C15H17ClN2 Molecular formula
260.768 g/molMolecular weight
260.108 DaMonoisotopic exact mass
24.92 ŲTopological polar surface area
3.4764 Calculated LogP (Wildman–Crippen)
76.0757 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 0 4 8 12 16 Number of atoms

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
DescriptorValuePercentile
Molecular weight260.76832.89
Calculated LogP (Wildman–Crippen)3.476470.40
Topological polar surface area24.929.25
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H17ClN2dimensionless
Molecular weight260.768g/mol
Monoisotopic exact mass260.108Da
Topological polar surface area24.92Ų
Calculated LogP (Wildman–Crippen)3.4764dimensionless
Molar refractivity (Wildman–Crippen)76.0757cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms18count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area113.021Ų
Valence electrons94count
Radical electrons0count
Bertz complexity467.6121index
Balaban J2.2739index

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 Chlorphenamine impurity C

Qualification and safety assessment of Chlorphenamine impurity C

Explore toxicological qualification of Chlorphenamine impurity C and ICH M7 mutagenic impurity assessment of Chlorphenamine impurity C for evaluation of this impurity in its pharmaceutical context.

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 Chlorphenamine impurity C

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