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

• ChemBase ID: 271886
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCOc2cc(N)ccc2)CCCCC1
• Canonical SMILES: Nc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C13H20N2O/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
• InChIKey: FLRCQMIOFFBPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(piperidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(piperidin-1-yl)ethoxy]aniline
• Synonyms: 3-[2-(piperidin-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD09035171
• PubChem SID: 164327796
• PubChem CID: 21941707

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

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%