3-chloro-4-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 20046
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: c1(cc(N)ccc1OCCN1CCCCC1)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H19ClN2O.2ClH/c14-12-10-11(15)4-5-13(12)17-9-8-16-6-2-1-3-7-16;;/h4-5,10H,1-3,6-9,15H2;2*1H
• InChIKey: RCWFDQDBHWJBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-4-[2-(piperidin-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: 3-Chloro-4-[2-(1-piperidinyl)ethoxy]phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506374
• PubChem SID: 160983353
• PubChem CID: 46735572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03323255
• LogD (pH = 7.4): 1.7477864
• Log P: 2.459704
• Molar Refractivity: 72.1875 cm^3
• Polarizability: 27.716219 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