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

• ChemBase ID: 17015
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: C(c1c(cccc1)Cl)(N1CCCC1)CN
• Canonical SMILES: NCC(c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C12H17ClN2/c13-11-6-2-1-5-10(11)12(9-14)15-7-3-4-8-15/h1-2,5-6,12H,3-4,7-9,14H2
• InChIKey: IZHQBEMKODNZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(2-chlorophenyl)-2-pyrrolidin-1-ylethanamine; 2-(2-Chloro-phenyl)-2-pyrrolidin-1-yl-ethylamine

Database IDs

• CAS Number: 791601-03-1
• MDL Number: MFCD01631943
• PubChem SID: 160980322
• PubChem CID: 3158582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.468516
• LogD (pH = 7.4): 0.59662944
• Log P: 2.187268
• Molar Refractivity: 64.5665 cm^3
• Polarizability: 25.567661 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.555

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%