2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 307690
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(C(c2ccc(cc2)Cl)CN)CCCC1
• Canonical SMILES: NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C12H17ClN2/c13-11-5-3-10(4-6-11)12(9-14)15-7-1-2-8-15/h3-6,12H,1-2,7-9,14H2
• InChIKey: UZOHZMOJLIOLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(4-chlorophenyl)-2-pyrrolidin-1-ylethanamine

Database IDs

• CAS Number: 915923-59-0
• MDL Number: MFCD08667749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4604746
• LogD (pH = 7.4): 0.5490657
• Log P: 2.187268
• Molar Refractivity: 64.5665 cm^3
• Polarizability: 25.562443 Å^3
• Polar Surface Area: 29.26 Å^2