1-Benzyl-4-methyl-pyrrolidine-3-carbonitrile
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Basic information
- CAS
115687-24-6- Standard SMILES
CC1CN(Cc2ccccc2)CC1C#N- InChIKey
SNGFETKZDQWILI-UHFFFAOYSA-N- Molecular formula
- C13H16N2
- Average molar mass
- 200.28 g/mol
- Monoisotopic mass
- 200.13134851
Names & identifiers
- Preferred name
- 1-Benzyl-4-methyl-pyrrolidine-3-carbonitrile
- IUPAC
- 1-benzyl-4-methylpyrrolidine-3-carbonitrile
- English name
- 1-Benzyl-4-methyl-pyrrolidine-3-carbonitrile
- Molecular formula
- C13H16N2
- Molecular weight
- 200.28
Names & synonyms
115687-24-61-benzyl-4-methyl-pyrrolidine-3-carbonitrile1-benzyl-4-methylpyrrolidine-3-carbonitrile3-Pyrrolidinecarbonitrile,4-methyl-1-(phenylmethyl)-MFCD05662779SCHEMBL500736DTXSID40400328SNGFETKZDQWILI-UHFFFAOYSA-NB64021H545243-Pyrrolidinecarbonitrile, 4-methyl-1-(phenylmethyl)-1-BENZYL-4-METHYL-PYRROLIDINE-3-CARBONITRILE(WX191731)
Database identifiers
- CAS
115687-24-6- PubChem CID
- 4178307
- DTXSID
DTXSID40400328
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 320.1 · 320.1±35.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 7.31 · 7.31±0.60(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
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