[(4-chlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride

• ChemBase ID: 271885
• Molecular Formular: C13H21Cl3N2
• Molecular Mass: 311.67824
• Monoisotopic Mass: 310.07703172
• SMILES: N1(CCNCc2ccc(Cl)cc2)CCCC1.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)CNCCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C13H19ClN2.2ClH/c14-13-5-3-12(4-6-13)11-15-7-10-16-8-1-2-9-16;;/h3-6,15H,1-2,7-11H2;2*1H
• InChIKey: ZQIYFXWOMKTQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: [(4-chlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride
• Synonyms: [(4-chlorophenyl)methyl][2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD18089447
• PubChem SID: 164327795
• PubChem CID: 13594973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8544133
• LogD (pH = 7.4): 0.5113727
• Log P: 2.5600812
• Molar Refractivity: 69.6709 cm^3
• Polarizability: 27.407482 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%