Basic information
- CAS
95732-52-8- Standard SMILES
CC(O)CCCN(C)N=O- InChIKey
KFEFEGIRBZOFLE-UHFFFAOYSA-N- Molecular formula
- C6H14N2O2
- Average molar mass
- 146.19 g/mol
- Monoisotopic mass
- 146.10552769
Names & identifiers
- Preferred name
- 2-Pentanol, 5-(methylnitrosoamino)-
- IUPAC
- N-(4-hydroxypentyl)-N-methylnitrous amide
Names & synonyms
95732-52-84-Hydroxy methyl-N-amylnitrosamine2-Pentanol, 5-(methylnitrosoamino)-N-(4-hydroxypentyl)-N-methylnitrous amideDTXSID20914832NS00116125
Database identifiers
- CAS
95732-52-8- PubChem CID
- 175643
- DTXSID
DTXSID20914832- Nikkaji
- J258.692D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.7
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-Pentanol, 5-(methylnitrosoamino)- is a known human metabolite of MNAN.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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