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

• ChemBase ID: 46273
• Molecular Formular: C17H29ClN2O
• Molecular Mass: 312.87796
• Monoisotopic Mass: 312.19684124
• SMILES: c1(cc(OCCC2NCCCC2)ccc1)N(CC)CC.Cl
• Canonical SMILES: CCN(c1cccc(c1)OCCC1CCCCN1)CC.Cl
• InChI: InChI=1S/C17H28N2O.ClH/c1-3-19(4-2)16-9-7-10-17(14-16)20-13-11-15-8-5-6-12-18-15;/h7,9-10,14-15,18H,3-6,8,11-13H2,1-2H3;1H
• InChIKey: NEGXREVIZJVCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560160
• PubChem SID: 162051036
• PubChem CID: 56829788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.052246492
• LogD (pH = 7.4): 0.6093417
• Log P: 3.2429237
• Molar Refractivity: 85.849 cm^3
• Polarizability: 33.222713 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