N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride

• ChemBase ID: 62192
• Molecular Formular: C20H25ClN2O
• Molecular Mass: 344.8783
• Monoisotopic Mass: 344.16554111
• SMILES: C1(C(=O)N(C)C)(Cc2ccc(c3ccccc3)cc2)CNCC1.Cl
• Canonical SMILES: CN(C(=O)C1(CNCC1)Cc1ccc(cc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C20H24N2O.ClH/c1-22(2)19(23)20(12-13-21-15-20)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17;/h3-11,21H,12-15H2,1-2H3;1H
• InChIKey: KQHOTPLNSFCYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide hydrochloride
• Synonyms: 3-Biphenyl-4-ylmethyl-pyrrolidine-3-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21605828
• PubChem SID: 162027931
• PubChem CID: 71298576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21850416
• LogD (pH = 7.4): 0.224004
• Log P: 3.0135927
• Molar Refractivity: 94.2691 cm^3
• Polarizability: 38.104065 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false