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Pharmaceutical impurity

2-((4-Methylpiperazin-1-yl)methyl)benzonitrile

2-((4-Methylpiperazin-1-yl)methyl)benzonitrile is listed in the pharmaceutical impurity collection. Its represented structure has formula C13H17N3 and a calculated molecular weight of 215.30 g/mol.

2D chemical structure

N N N

Chemical identity

Catalog name
2-((4-Methylpiperazin-1-yl)methyl)benzonitrile
Common name
2-((4-Methylpiperazin-1-yl)methyl)benzonitrile
Chemical name
2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CAS
Not available
SMILES
CN1CCN(Cc2ccccc2C#N)CC1
InChI
InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-5-3-2-4-12(13)10-14/h2-5H,6-9,11H2,1H3
InChIKey
SZENQRLSNAOEPP-UHFFFAOYSA-N

Record ID: A681b68f1e5cb

Computed properties

C13H17N3 Molecular formula
215.3 g/molMolecular weight
215.1422 DaMonoisotopic exact mass
30.27 ŲTopological polar surface area
1.3057 Calculated LogP (Wildman–Crippen)
63.931 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 0 4 8 12 16 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 weight215.321.26
Calculated LogP (Wildman–Crippen)1.305730.17
Topological polar surface area30.2714.06
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H17N3dimensionless
Molecular weight215.3g/mol
Monoisotopic exact mass215.1422Da
Topological polar surface area30.27Ų
Calculated LogP (Wildman–Crippen)1.3057dimensionless
Molar refractivity (Wildman–Crippen)63.931cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms16count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4615fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area96.8924Ų
Valence electrons84count
Radical electrons0count
Bertz complexity386.4093index
Balaban J2.0138index

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 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile

Qualification and safety assessment of 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile

Explore toxicological qualification of 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile and ICH M7 mutagenic impurity assessment of 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile and acceptable intake and limit justification for 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile. 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 2-((4-Methylpiperazin-1-yl)methyl)benzonitrile

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