[1-(4-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine

• ChemBase ID: 799838
• Molecular Formular: C14H21ClN2
• Molecular Mass: 252.78294
• Monoisotopic Mass: 252.13932636
• SMILES: N(C)C(CCN1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CNC(c1ccc(cc1)Cl)CCN1CCCC1
• InChI: InChI=1S/C14H21ClN2/c1-16-14(8-11-17-9-2-3-10-17)12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3
• InChIKey: HTBYEDLGYDDTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine
• IUPAC Traditional name: [1-(4-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine
• Synonyms: [1-(4-Chloro-phenyl)-3-pyrrolidin-1-yl-propyl]-methyl-amine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.97935
• LogD (pH = 7.4): -0.48753867
• Log P: 2.6798081
• Molar Refractivity: 74.2065 cm^3
• Polarizability: 29.25166 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%