2-[4-(piperidin-1-yl)phenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 258771
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: N1(c2ccc(cc2)CCN)CCCCC1.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c14-9-8-12-4-6-13(7-5-12)15-10-2-1-3-11-15;;/h4-7H,1-3,8-11,14H2;2*1H
• InChIKey: UNNHSPIENSVYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-1-yl)phenyl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[4-(piperidin-1-yl)phenyl]ethanamine dihydrochloride
• Synonyms: 2-[4-(piperidin-1-yl)phenyl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD01707957
• PubChem SID: 164314681
• PubChem CID: 217326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0945388
• LogD (pH = 7.4): -0.029199395
• Log P: 2.3460855
• Molar Refractivity: 65.857 cm^3
• Polarizability: 25.115288 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%