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Pharmaceutical impurity

N,N-Dimethyl-L-phenylalanine

N,N-Dimethyl-L-phenylalanine is listed in the pharmaceutical impurity collection under CAS 17469-89-5. Its represented structure has formula C11H15NO2 and a calculated molecular weight of 193.25 g/mol.

2D chemical structure

N O H O ( S )

Chemical identity

Catalog name
N,N-Dimethyl-L-phenylalanine
Common name
N,N-Dimethyl-L-phenylalanine
Chemical name
(2S)-2-(dimethylamino)-3-phenylpropanoic acid
CAS
17469-89-5
SMILES
CN(C)[C@@H](Cc1ccccc1)C(=O)O
InChI
InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKey
HOGIQTACRLIOHC-JTQLQIEISA-N
Associated API
Matrix - API Family Levodopa

Record ID: A1c2f54d9ac90

Computed properties

C11H15NO2 Molecular formula
193.246 g/molMolecular weight
193.1103 DaMonoisotopic exact mass
40.54 ŲTopological polar surface area
1.2439 Calculated LogP (Wildman–Crippen)
55.2568 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

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 4 8 12 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 weight193.24615.81
Calculated LogP (Wildman–Crippen)1.243929.07
Topological polar surface area40.5422.55
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H15NO2dimensionless
Molecular weight193.246g/mol
Monoisotopic exact mass193.1103Da
Topological polar surface area40.54Ų
Calculated LogP (Wildman–Crippen)1.2439dimensionless
Molar refractivity (Wildman–Crippen)55.2568cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms14count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3636fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area83.9717Ų
Valence electrons76count
Radical electrons0count
Bertz complexity295.4157index
Balaban J2.7019index

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 N,N-Dimethyl-L-phenylalanine

Qualification and safety assessment of N,N-Dimethyl-L-phenylalanine

Explore toxicological qualification of N,N-Dimethyl-L-phenylalanine and ICH M7 mutagenic impurity assessment of N,N-Dimethyl-L-phenylalanine for evaluation of this impurity in its pharmaceutical context.

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

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