Pharmaceutical impurity

N-Ethyl-N-nitroso-1-propanamine

N-Ethyl-N-nitroso-1-propanamine is listed in the pharmaceutical impurity collection under CAS 25413-61-0. Its represented structure has formula C5H12N2O and a calculated molecular weight of 116.16 g/mol.

2D chemical structure

Chemical identity

Catalog name: N-Ethyl-N-nitroso-1-propanamine
Common name: Not available
Chemical name: N-ethyl-N-propylnitrous amide
CAS: 25413-61-0
SMILES: CCCN(CC)N=O
InChI: InChI=1S/C5H12N2O/c1-3-5-7(4-2)6-8/h3-5H2,1-2H3
InChIKey: SRYOEGQUUQSLBH-UHFFFAOYSA-N

Record ID: A50acbaec3fb0

Computed properties

C5H12N2O Molecular formula

116.164 g/molMolecular weight

116.095 DaMonoisotopic exact mass

32.67 Å²Topological polar surface area

1.3997 Calculated LogP (Wildman–Crippen)

33.333 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.

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	116.164	1.82
Calculated LogP (Wildman–Crippen)	1.3997	31.82
Topological polar surface area	32.67	15.30
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C5H12N2O	dimensionless
Molecular weight	116.164	g/mol
Monoisotopic exact mass	116.095	Da
Topological polar surface area	32.67	Å²
Calculated LogP (Wildman–Crippen)	1.3997	dimensionless
Molar refractivity (Wildman–Crippen)	33.333	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	4	count
Heavy atoms	8	count
Heteroatoms	3	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	49.6237	Å²
Valence electrons	48	count
Radical electrons	0	count
Bertz complexity	65.449	index
Balaban J	3.2078	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 N-Ethyl-N-nitroso-1-propanamine

Qualification and safety assessment of N-Ethyl-N-nitroso-1-propanamine

Explore toxicological qualification of N-Ethyl-N-nitroso-1-propanamine and ICH M7 mutagenic impurity assessment of N-Ethyl-N-nitroso-1-propanamine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-Ethyl-N-nitroso-1-propanamine and acceptable intake and limit justification for N-Ethyl-N-nitroso-1-propanamine. 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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