[1-(2-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine

• ChemBase ID: 799840
• Molecular Formular: C14H21ClN2
• Molecular Mass: 252.78294
• Monoisotopic Mass: 252.13932636
• SMILES: N(C)C(CCN1CCCC1)c1c(cccc1)Cl
• Canonical SMILES: CNC(c1ccccc1Cl)CCN1CCCC1
• InChI: InChI=1S/C14H21ClN2/c1-16-14(8-11-17-9-4-5-10-17)12-6-2-3-7-13(12)15/h2-3,6-7,14,16H,4-5,8-11H2,1H3
• InChIKey: KHFGTAUHOXBKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine
• IUPAC Traditional name: [1-(2-chlorophenyl)-3-(pyrrolidin-1-yl)propyl](methyl)amine
• Synonyms: [1-(2-Chloro-phenyl)-3-pyrrolidin-1-yl-propyl]-methyl-amine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2498734
• LogD (pH = 7.4): 0.5342189
• Log P: 2.6798081
• Molar Refractivity: 74.2065 cm^3
• Polarizability: 29.256744 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%