4-{[4-(diethylamino)phenyl]methyl}-N,N-diethylaniline

• ChemBase ID: 85818
• Molecular Formular: C21H30N2
• Molecular Mass: 310.4763
• Monoisotopic Mass: 310.24089897
• SMILES: N(c1ccc(cc1)Cc1ccc(cc1)N(CC)CC)(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)Cc1ccc(cc1)N(CC)CC)CC
• InChI: InChI=1S/C21H30N2/c1-5-22(6-2)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(7-3)8-4/h9-16H,5-8,17H2,1-4H3
• InChIKey: MIERBLCDXYWVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(diethylamino)phenyl]methyl}-N,N-diethylaniline
• IUPAC Traditional name: 4-{[4-(diethylamino)phenyl]methyl}-N,N-diethylaniline
• Synonyms: N1,N1-diethyl-4-[4-(diethylamino)benzyl]aniline

Database IDs

• CAS Number: 135-91-1
• MDL Number: MFCD00071778
• PubChem SID: 162072934
• PubChem CID: 67288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5145807
• LogD (pH = 7.4): 5.6763105
• Log P: 5.7083592
• Molar Refractivity: 103.6468 cm^3
• Polarizability: 38.78348 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false