N,N-diethyl-3-(piperidin-3-ylmethoxy)aniline hydrochloride

• ChemBase ID: 47048
• Molecular Formular: C16H27ClN2O
• Molecular Mass: 298.85138
• Monoisotopic Mass: 298.18119117
• SMILES: c1(cc(OCC2CNCCC2)ccc1)N(CC)CC.Cl
• Canonical SMILES: CCN(c1cccc(c1)OCC1CCCNC1)CC.Cl
• InChI: InChI=1S/C16H26N2O.ClH/c1-3-18(4-2)15-8-5-9-16(11-15)19-13-14-7-6-10-17-12-14;/h5,8-9,11,14,17H,3-4,6-7,10,12-13H2,1-2H3;1H
• InChIKey: CWRXGILMGWJVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-(piperidin-3-ylmethoxy)aniline hydrochloride
• IUPAC Traditional name: N,N-diethyl-3-(piperidin-3-ylmethoxy)aniline hydrochloride
• Synonyms: N,N-Diethyl-3-(3-piperidinylmethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD13560935
• PubChem SID: 162051811
• PubChem CID: 56830929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.508273
• LogD (pH = 7.4): 0.21790151
• Log P: 2.78315
• Molar Refractivity: 81.3226 cm^3
• Polarizability: 31.377085 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false