N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline

• ChemBase ID: 169996
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: C(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2
• InChIKey: MXHODDGKGSGCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline
• IUPAC Traditional name: histapyrrodine
• Synonyms: N-Phenyl-N-(phenylmethyl)-1-pyrrolidineethanamine Hydrochloride; Calcistin; 1-[2-(N-Benzylanilino)ethyl]pyrrolidine Hydrochloride; Luvistin Hydrochloride; N-Benzyl-N-phenylpyrrolidinoethylamine Hydrochloride; N-Benzyl-N-pyrrolidinoethylaniline Hydrochloride; Histapyrrodine Hydrochloride

Database IDs

• CAS Number: 6113-17-3
• PubChem SID: 162264128
• PubChem CID: 68122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.916473
• LogD (pH = 7.4): 2.3659987
• Log P: 4.2302046
• Molar Refractivity: 90.6593 cm^3
• Polarizability: 34.835857 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H443500

Antihistaminic.

REFERENCES

• Biedler, J., et al.: Cancer Res., 30, 1174 (1970)
• Berger, D., et al.: J. Med. Chem., 42, 2145 (1970)