[1-(3,5-dichlorophenyl)-2-(pyrrolidin-1-yl)ethyl](methyl)amine

• ChemBase ID: 813420
• Molecular Formular: C13H18Cl2N2
• Molecular Mass: 273.20142
• Monoisotopic Mass: 272.08470395
• SMILES: N(C)C(CN1CCCC1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: CNC(c1cc(Cl)cc(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C13H18Cl2N2/c1-16-13(9-17-4-2-3-5-17)10-6-11(14)8-12(15)7-10/h6-8,13,16H,2-5,9H2,1H3
• InChIKey: LRRGBERSAASSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,5-dichlorophenyl)-2-(pyrrolidin-1-yl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(3,5-dichlorophenyl)-2-(pyrrolidin-1-yl)ethyl](methyl)amine
• Synonyms: [1-(3,5-DICHLORO-PHENYL)-2-PYRROLIDIN-1-YL-ETHYL]-METHYL-AMINE

Database IDs

• CAS Number: 672310-02-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.008354084
• LogD (pH = 7.4): 1.595215
• Log P: 3.2238932
• Molar Refractivity: 74.1459 cm^3
• Polarizability: 29.268307 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%