Pharmaceutical impurity

Tapentadol N-Oxide

Tapentadol N-Oxide is listed in the pharmaceutical impurity collection under CAS 1346601-17-9. Its represented structure has formula C14H23NO2 and a calculated molecular weight of 237.34 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tapentadol N-Oxide
Common name: Tapentadol N-Oxide
Chemical name: (2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentan-1-amine oxide
CAS: 1346601-17-9
SMILES: CC[C@@H](c1cccc(O)c1)[C@@H](C)C[N+](C)(C)[O-]
InChI: InChI=1S/C14H23NO2/c1-5-14(11(2)10-15(3,4)17)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
InChIKey: QJMYEQICSAOVMO-SMDDNHRTSA-N

Record ID: A2234ca315232

Computed properties

C14H23NO2 Molecular formula

237.343 g/molMolecular weight

237.1729 DaMonoisotopic exact mass

43.29 Å²Topological polar surface area

3.0961 Calculated LogP (Wildman–Crippen)

70.6452 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.

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	237.343	27.00
Calculated LogP (Wildman–Crippen)	3.0961	63.71
Topological polar surface area	43.29	24.91
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	5	60.59

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H23NO2	dimensionless
Molecular weight	237.343	g/mol
Monoisotopic exact mass	237.1729	Da
Topological polar surface area	43.29	Å²
Calculated LogP (Wildman–Crippen)	3.0961	dimensionless
Molar refractivity (Wildman–Crippen)	70.6452	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	5	count
Heavy atoms	17	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.5714	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	103.8633	Å²
Valence electrons	96	count
Radical electrons	0	count
Bertz complexity	357.485	index
Balaban J	2.8416	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 Tapentadol N-Oxide

Qualification and safety assessment of Tapentadol N-Oxide

Explore toxicological qualification of Tapentadol N-Oxide and ICH M7 mutagenic impurity assessment of Tapentadol N-Oxide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tapentadol N-Oxide and acceptable intake and limit justification for Tapentadol N-Oxide. 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.

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