5-methyl-2-[2-(piperidin-1-yl)ethoxy]aniline

• ChemBase ID: 19809
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(c(ccc(c1)C)OCCN1CCCCC1)N
• Canonical SMILES: Cc1ccc(c(c1)N)OCCN1CCCCC1
• InChI: InChI=1S/C14H22N2O/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16/h5-6,11H,2-4,7-10,15H2,1H3
• InChIKey: PNSVCPXGNCLPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[2-(piperidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 5-methyl-2-[2-(piperidin-1-yl)ethoxy]aniline
• Synonyms: 5-Methyl-2-[2-(1-piperidinyl)ethoxy]phenylamine

Database IDs

• MDL Number: MFCD08688359
• PubChem SID: 160983116
• PubChem CID: 20110387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74832624
• LogD (pH = 7.4): 0.93216985
• Log P: 2.3690805
• Molar Refractivity: 72.4239 cm^3
• Polarizability: 27.609562 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