3-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 72284
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(CCOc2cc(N)ccc2)CCCCC1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15;;/h4-6,11H,1-3,7-10,14H2;2*1H
• InChIKey: WHOIHUZYDRFJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: [3-(2-Piperidin-1-ylethoxy)phenyl]-amine dihydrochloride

Database IDs

• MDL Number: MFCD09035171
• PubChem SID: 162037352
• PubChem CID: 71299253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3174006
• LogD (pH = 7.4): 0.31306475
• Log P: 1.8556592
• Molar Refractivity: 67.3827 cm^3
• Polarizability: 25.8431 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT