dibenzyl[(dibenzylamino)methyl]amine

• ChemBase ID: 137026
• Molecular Formular: C29H30N2
• Molecular Mass: 406.5619
• Monoisotopic Mass: 406.24089897
• SMILES: c1ccc(cc1)CN(Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N2/c1-5-13-26(14-6-1)21-30(22-27-15-7-2-8-16-27)25-31(23-28-17-9-3-10-18-28)24-29-19-11-4-12-20-29/h1-20H,21-25H2
• InChIKey: WVFBFEWKWKPZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl[(dibenzylamino)methyl]amine
• IUPAC Traditional name: dibenzyl[(dibenzylamino)methyl]amine
• Synonyms: N,N,N′,N′-Tetrabenzylmethanediamine; N,N,N′,N′-四苯甲基甲二胺

Database IDs

• CAS Number: 58288-30-5
• MDL Number: MFCD00192464
• PubChem SID: 162231292; 24865716
• PubChem CID: 5038990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3467646
• LogD (pH = 7.4): 6.9402165
• Log P: 7.2168074
• Molar Refractivity: 131.2671 cm^3
• Polarizability: 51.58241 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97-99 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45

Product Information

• Purity: 98%
• Linear Formula: (C6H5CH2)2NCH2N(CH2C6H5)2