N,N-diethyl-4-{[(furan-2-ylmethyl)amino]methyl}aniline

• ChemBase ID: 13244
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: c1cc(oc1)CNCc1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)CNCc1ccco1)CC
• InChI: InChI=1S/C16H22N2O/c1-3-18(4-2)15-9-7-14(8-10-15)12-17-13-16-6-5-11-19-16/h5-11,17H,3-4,12-13H2,1-2H3
• InChIKey: NJMZNCFNEDVHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-{[(furan-2-ylmethyl)amino]methyl}aniline
• IUPAC Traditional name: N,N-diethyl-4-{[(furan-2-ylmethyl)amino]methyl}aniline
• Synonyms: Diethyl-(4-{[(furan-2-ylmethyl)-amino]-methyl}-phenyl)-amine

Database IDs

• MDL Number: MFCD00438038
• PubChem SID: 160976551
• PubChem CID: 777695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5068351
• LogD (pH = 7.4): 2.471095
• Log P: 3.1379743
• Molar Refractivity: 80.2353 cm^3
• Polarizability: 30.514492 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false