N,N-diethyl-3-[2-(piperidin-3-yl)ethoxy]aniline hydrochloride

• ChemBase ID: 46272
• Molecular Formular: C17H29ClN2O
• Molecular Mass: 312.87796
• Monoisotopic Mass: 312.19684124
• SMILES: c1(cc(OCCC2CNCCC2)ccc1)N(CC)CC.Cl
• Canonical SMILES: CCN(c1cccc(c1)OCCC1CCCNC1)CC.Cl
• InChI: InChI=1S/C17H28N2O.ClH/c1-3-19(4-2)16-8-5-9-17(13-16)20-12-10-15-7-6-11-18-14-15;/h5,8-9,13,15,18H,3-4,6-7,10-12,14H2,1-2H3;1H
• InChIKey: ZPJNTPLMBDWIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-[2-(piperidin-3-yl)ethoxy]aniline hydrochloride
• IUPAC Traditional name: N,N-diethyl-3-[2-(piperidin-3-yl)ethoxy]aniline hydrochloride
• Synonyms: N,N-Diethyl-3-[2-(3-piperidinyl)ethoxy]aniline hydrochloride

Database IDs

• MDL Number: MFCD13560159
• PubChem SID: 162051035
• PubChem CID: 56829786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11781276
• LogD (pH = 7.4): 0.32693964
• Log P: 3.186162
• Molar Refractivity: 86.0224 cm^3
• Polarizability: 33.222717 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false