2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine; oxalic acid

• ChemBase ID: 19271
• Molecular Formular: C14H19ClN2O4
• Molecular Mass: 314.76466
• Monoisotopic Mass: 314.10333478
• SMILES: N1(C(c2ccc(cc2)Cl)CN)CCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C12H17ClN2.C2H2O4/c13-11-5-3-10(4-6-11)12(9-14)15-7-1-2-8-15;3-1(4)2(5)6/h3-6,12H,1-2,7-9,14H2;(H,3,4)(H,5,6)
• InChIKey: WOWFWJZCMDEOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethanamine; oxalic acid
• Synonyms: 2-(4-Chloro-phenyl)-2-pyrrolidin-1-yl-ethylamine 0.5 oxalate

Database IDs

• MDL Number: MFCD08741483
• PubChem SID: 160982578
• PubChem CID: 45075211

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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false