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

• ChemBase ID: 76188
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: N1CCCC1C(c1ccccc1)CN.Cl.Cl
• Canonical SMILES: NCC(c1ccccc1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c13-9-11(12-7-4-8-14-12)10-5-2-1-3-6-10;;/h1-3,5-6,11-12,14H,4,7-9,13H2;2*1H
• InChIKey: NDCBOBCOGTZJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-phenyl-2-(pyrrolidin-2-yl)ethanamine dihydrochloride
• Synonyms: 2-phenyl-2-pyrrolidinylethylamine dihydrochloride

Database IDs

• MDL Number: MFCD03840184
• PubChem SID: 162041096
• PubChem CID: 44118719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5543437
• LogD (pH = 7.4): -2.759974
• Log P: 1.1487895
• Molar Refractivity: 59.2312 cm^3
• Polarizability: 23.67311 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true