2-[2-(2-ethylpiperidin-1-yl)ethoxy]aniline

• ChemBase ID: 31618
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(C(CC)CCCC1)CCOc1c(N)cccc1
• Canonical SMILES: CCC1CCCCN1CCOc1ccccc1N
• InChI: InChI=1S/C15H24N2O/c1-2-13-7-5-6-10-17(13)11-12-18-15-9-4-3-8-14(15)16/h3-4,8-9,13H,2,5-7,10-12,16H2,1H3
• InChIKey: KFABZCWDLZSSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052071
• PubChem SID: 160994925
• PubChem CID: 17607353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5624051
• LogD (pH = 7.4): 0.8302151
• Log P: 2.7947567
• Molar Refractivity: 76.3255 cm^3
• Polarizability: 29.534342 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false