3-amino-3-(2-chlorophenyl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 799849
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C(=O)(CC(c1c(cccc1)Cl)N)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC(c1ccccc1Cl)N
• InChI: InChI=1S/C13H17ClN2O/c14-11-6-2-1-5-10(11)12(15)9-13(17)16-7-3-4-8-16/h1-2,5-6,12H,3-4,7-9,15H2
• InChIKey: RZIQPEBTPGNDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-chlorophenyl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-3-(2-chlorophenyl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-Amino-3-(2-chloro-phenyl)-1-pyrrolidin-1-yl-propan-1-one

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1325262
• LogD (pH = 7.4): 0.4935616
• Log P: 1.524029
• Molar Refractivity: 68.947 cm^3
• Polarizability: 27.088804 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%