2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]aniline

• ChemBase ID: 61959
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CC(CC(C1)C)C)CCOc1c(N)cccc1
• Canonical SMILES: CC1CN(CCOc2ccccc2N)CC(C1)C
• InChI: InChI=1S/C15H24N2O/c1-12-9-13(2)11-17(10-12)7-8-18-15-6-4-3-5-14(15)16/h3-6,12-13H,7-11,16H2,1-2H3
• InChIKey: VFGPXJNBIQKAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]aniline
• Synonyms: 2-[2-(3,5-Dimethyl-piperidin-1-yl)-ethoxy]-phenylamine

Database IDs

• MDL Number: MFCD09039918
• PubChem SID: 162027698
• PubChem CID: 17607338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78466046
• LogD (pH = 7.4): 0.57833105
• Log P: 2.585605
• Molar Refractivity: 76.3259 cm^3
• Polarizability: 29.534342 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false