2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 55008
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N)cc1.Cl
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11-5-3-10(4-6-11)9-12(15)14-7-1-2-8-14;/h3-6H,1-2,7-9,13H2;1H
• InChIKey: WSUOOGIGYKKJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: [4-(2-Oxo-2-pyrrolidin-1-ylethyl)phenyl]amine hydrochloride

Database IDs

• CAS Number: 926265-87-4
• MDL Number: MFCD11844252
• PubChem SID: 162059771
• PubChem CID: 45595787

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8278722
• Log P: 0.82827514
• Molar Refractivity: 61.2226 cm^3
• Polarizability: 22.993868 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79739386

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false