[(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 168628
• Molecular Formular: C8H19ClN2
• Molecular Mass: 178.70286
• Monoisotopic Mass: 178.1236763
• SMILES: C1CC(N(C1)CC)CNC.Cl
• Canonical SMILES: CNCC1CCCN1CC.Cl
• InChI: InChI=1S/C8H18N2.ClH/c1-3-10-6-4-5-8(10)7-9-2;/h8-9H,3-7H2,1-2H3;1H
• InChIKey: MMFHDFMFZXOKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl](methyl)amine hydrochloride
• Synonyms: 1-Ethyl-N-methyl-2-pyrrolidinemethanamine Hydrochloride; 1-Ethyl-2-[(methylamino)methyl]pyrrolidine Hydrochloride

Database IDs

• PubChem SID: 162262760
• PubChem CID: 71316618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5605507
• LogD (pH = 7.4): -2.3664353
• Log P: 0.6481385
• Molar Refractivity: 44.6723 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E923650

1-Ethyl-2-[(methylamino)methyl]pyrrolidine is an intermediate of the neuroleptic drug Amisulpride (A633250).

REFERENCES

• Tahara, T., et al.: Chem. Pharmaceut. Bull., 38, 1609 (1990)