N,N-diethyl-3-(pyrrolidin-3-yloxy)aniline hydrochloride

• ChemBase ID: 47050
• Molecular Formular: C14H23ClN2O
• Molecular Mass: 270.79822
• Monoisotopic Mass: 270.14989105
• SMILES: c1c(N(CC)CC)cccc1OC1CCNC1.Cl
• Canonical SMILES: CCN(c1cccc(c1)OC1CNCC1)CC.Cl
• InChI: InChI=1S/C14H22N2O.ClH/c1-3-16(4-2)12-6-5-7-13(10-12)17-14-8-9-15-11-14;/h5-7,10,14-15H,3-4,8-9,11H2,1-2H3;1H
• InChIKey: GKITWQUXAXEWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-(pyrrolidin-3-yloxy)aniline hydrochloride
• IUPAC Traditional name: N,N-diethyl-3-(pyrrolidin-3-yloxy)aniline hydrochloride
• Synonyms: N,N-Diethyl-3-(3-pyrrolidinyloxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD13560937
• PubChem SID: 162051813
• PubChem CID: 56830933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.071627
• LogD (pH = 7.4): -0.5286157
• Log P: 2.2210329
• Molar Refractivity: 71.738 cm^3
• Polarizability: 27.686155 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false