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Pharmaceutical impurity

(RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride)

(RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride) is listed in the pharmaceutical impurity collection under CAS 17630-53-4. Its represented structure has formula C18H24ClNO and a calculated molecular weight of 305.85 g/mol.

2D chemical structure

O N H C l

Chemical identity

Catalog name
(RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride)
Common name
Not available
Chemical name
N,N-dimethyl-2-[(3-methylphenyl)-phenylmethoxy]ethanamine;hydrochloride
CAS
17630-53-4
SMILES
Cc1cccc(C(OCCN(C)C)c2ccccc2)c1.Cl
InChI
InChI=1S/C18H23NO.ClH/c1-15-8-7-11-17(14-15)18(20-13-12-19(2)3)16-9-5-4-6-10-16;/h4-11,14,18H,12-13H2,1-3H3;1H
InChIKey
JYZPVFDNYWNWHP-UHFFFAOYSA-N
Associated API
Matrix - API Family Orphenadrine Hydrochloride

Record ID: A048ff39ef0ff

Computed properties

C18H24ClNO Molecular formula
305.849 g/molMolecular weight
305.1546 DaMonoisotopic exact mass
12.47 ŲTopological polar surface area
4.0844 Calculated LogP (Wildman–Crippen)
91.218 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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. 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 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 weight305.84945.92
Calculated LogP (Wildman–Crippen)4.084479.53
Topological polar surface area12.473.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H24ClNOdimensionless
Molecular weight305.849g/mol
Monoisotopic exact mass305.1546Da
Topological polar surface area12.47Ų
Calculated LogP (Wildman–Crippen)4.0844dimensionless
Molar refractivity (Wildman–Crippen)91.218cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms21count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area133.7046Ų
Valence electrons114count
Radical electrons0count
Bertz complexity527.7514index
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 (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride)

Qualification and safety assessment of (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride)

Explore toxicological qualification of (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride) and ICH M7 mutagenic impurity assessment of (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride) and acceptable intake and limit justification for (RS)-N,N-Dimethyl-2-[(3-methylphenyl)phenylmethoxy]ethanamine Hydrochloride (meta-Methylbenzyl Isomer Hydrochloride). 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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