1-phenyl-2-(pyrrolidin-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 87565
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(CC(c2ccccc2)N)CCCC1.Cl
• Canonical SMILES: NC(c1ccccc1)CN1CCCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10,13H2;1H
• InChIKey: GWJSDZLXRREOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrrolidin-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-phenyl-2-(pyrrolidin-1-yl)ethanamine hydrochloride
• Synonyms: 1-Phenyl-2-pyrrolidin-1-ylethylamine hydrochloride

Database IDs

• MDL Number: MFCD09260486
• PubChem SID: 162074605
• PubChem CID: 44119146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8959012
• LogD (pH = 7.4): -0.5445211
• Log P: 1.5832233
• Molar Refractivity: 59.7617 cm^3
• Polarizability: 23.752699 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true