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Pharmaceutical impurity

Tapentadol Intermediates 4

Tapentadol Intermediates 4 is listed in the pharmaceutical impurity collection under CAS 515114-52-0. Its represented structure has formula C14H23NO and a calculated molecular weight of 221.34 g/mol.

2D chemical structure

H O N

Chemical identity

Catalog name
Tapentadol Intermediates 4
Common name
Tapentadol Intermediates 4
Chemical name
3-[1-(dimethylamino)-2-methylpentan-3-yl]phenol
CAS
515114-52-0
SMILES
CCC(c1cccc(O)c1)C(C)CN(C)C
InChI
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3
InChIKey
KWTWDQCKEHXFFR-UHFFFAOYSA-N

Record ID: Aa2fd784d9e8b

Computed properties

C14H23NO Molecular formula
221.344 g/molMolecular weight
221.178 DaMonoisotopic exact mass
23.47 ŲTopological polar surface area
3.0835 Calculated LogP (Wildman–Crippen)
68.8568 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. 2 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 H N O 0 5 10 15 20 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 weight221.34422.90
Calculated LogP (Wildman–Crippen)3.083563.48
Topological polar surface area23.478.35
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H23NOdimensionless
Molecular weight221.344g/mol
Monoisotopic exact mass221.178Da
Topological polar surface area23.47Ų
Calculated LogP (Wildman–Crippen)3.0835dimensionless
Molar refractivity (Wildman–Crippen)68.8568cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms16count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area98.905Ų
Valence electrons90count
Radical electrons0count
Bertz complexity322.2663index
Balaban J2.8082index

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 Intermediates 4

Qualification and safety assessment of Tapentadol Intermediates 4

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

Where data gaps need to be addressed, resources include read-across assessment for Tapentadol Intermediates 4 and acceptable intake and limit justification for Tapentadol Intermediates 4. 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.

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