1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 71698
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: c1ccc2c(c1)CCNCC2c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CNCCc2c1cccc2
• InChI: InChI=1S/C16H17N/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16/h1-9,16-17H,10-12H2
• InChIKey: MEXPXLPUVFBQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
• Synonyms: 1-Phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine

Database IDs

• CAS Number: 20390-68-5
• PubChem SID: 162037137
• PubChem CID: 2870943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13447167
• LogD (pH = 7.4): 0.74771047
• Log P: 3.358921
• Molar Refractivity: 71.9372 cm^3
• Polarizability: 28.023077 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT