(1H-1,2,3-benzotriazol-1-ylmethyl)dibenzylamine

• ChemBase ID: 286013
• Molecular Formular: C21H20N4
• Molecular Mass: 328.4103
• Monoisotopic Mass: 328.16879666
• SMILES: n1(nnc2c1cccc2)CN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cn1nnc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H20N4/c1-3-9-18(10-4-1)15-24(16-19-11-5-2-6-12-19)17-25-21-14-8-7-13-20(21)22-23-25/h1-14H,15-17H2
• InChIKey: SDLZRPHXJNFLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,2,3-benzotriazol-1-ylmethyl)dibenzylamine
• IUPAC Traditional name: (1,2,3-benzotriazol-1-ylmethyl)dibenzylamine
• Synonyms: (1H-1,2,3-benzotriazol-1-ylmethyl)dibenzylamine

Database IDs

• MDL Number: MFCD00375674
• PubChem SID: 180671544
• PubChem CID: 563365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7911057
• LogD (pH = 7.4): 4.9992313
• Log P: 5.00265
• Molar Refractivity: 111.3279 cm^3
• Polarizability: 40.11533 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 4.833

Product Information

• Purity: 95%