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Pharmaceutical impurity

Adamantane Impurity H

Adamantane Impurity H is listed in the pharmaceutical impurity collection under CAS 15210-60-3. Its represented structure has formula C13H24ClN and a calculated molecular weight of 229.79 g/mol.

2D chemical structure

N H 2 H C l

Chemical identity

Catalog name
Adamantane Impurity H
Common name
Adamantane Impurity H
Chemical name
3,5,7-trimethyladamantan-1-amine;hydrochloride
CAS
15210-60-3
SMILES
CC12CC3(C)CC(C)(C1)CC(N)(C2)C3.Cl
InChI
InChI=1S/C13H23N.ClH/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11;/h4-9,14H2,1-3H3;1H
InChIKey
HOZQWSJTVWTWDT-UHFFFAOYSA-N
Associated API
Adamantane

Record ID: A53bdb854ab1a

Computed properties

C13H24ClN Molecular formula
229.795 g/molMolecular weight
229.1597 DaMonoisotopic exact mass
26.02 ŲTopological polar surface area
3.506 Calculated LogP (Wildman–Crippen)
66.1894 cm³/molMolar refractivity (Wildman–Crippen)
1 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 6 12 18 24 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 weight229.79525.04
Calculated LogP (Wildman–Crippen)3.50670.85
Topological polar surface area26.029.84
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H24ClNdimensionless
Molecular weight229.795g/mol
Monoisotopic exact mass229.1597Da
Topological polar surface area26.02Ų
Calculated LogP (Wildman–Crippen)3.506dimensionless
Molar refractivity (Wildman–Crippen)66.1894cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms15count
Heteroatoms2count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms4count
Labute approximate surface area99.594Ų
Valence electrons88count
Radical electrons0count
Bertz complexity203.3622index
Balaban J0index

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 Adamantane Impurity H

Qualification and safety assessment of Adamantane Impurity H

Explore toxicological qualification of Adamantane Impurity H and ICH M7 mutagenic impurity assessment of Adamantane Impurity H for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Adamantane Impurity H and acceptable intake and limit justification for Adamantane Impurity H. 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 Adamantane Impurity H

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