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

• ChemBase ID: 19578
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: c1(c(N)cccc1Cl)OCCN1CCCCC1
• Canonical SMILES: Nc1cccc(c1OCCN1CCCCC1)Cl
• InChI: InChI=1S/C13H19ClN2O/c14-11-5-4-6-12(15)13(11)17-10-9-16-7-2-1-3-8-16/h4-6H,1-3,7-10,15H2
• InChIKey: WEXFBUSZOWANHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687466
• PubChem SID: 160982885
• PubChem CID: 26189168

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.075189695
• LogD (pH = 7.4): 1.8295647
• Log P: 2.459704
• Molar Refractivity: 72.1875 cm^3
• Polarizability: 27.718014 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false