2-(4-phenylphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

• ChemBase ID: 73571
• Molecular Formular: C21H20N2
• Molecular Mass: 300.3969
• Monoisotopic Mass: 300.16264865
• SMILES: N1c2ccccc2NCCC1c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)C1CCNc2c(N1)cccc2
• InChI: InChI=1S/C21H20N2/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)19-14-15-22-20-8-4-5-9-21(20)23-19/h1-13,19,22-23H,14-15H2
• InChIKey: HNWHNOSPLHNHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(4-phenylphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
• Synonyms: 2-Biphenyl-4-yl-2,3,4,5-tetrahydro-1H-benzo[1,4][b]diazepine; 2-Biphenyl-4-yl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Database IDs

• MDL Number: MFCD06245436
• PubChem SID: 162038490
• PubChem CID: 2771748

CALCULATED PROPERTIES

• Acid pKa: 19.712616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.093154
• LogD (pH = 7.4): 4.236529
• Log P: 4.2387023
• Molar Refractivity: 98.761 cm^3
• Polarizability: 38.113304 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant