1-benzylisoquinoline

• ChemBase ID: 126103
• Molecular Formular: C16H13N
• Molecular Mass: 219.28112
• Monoisotopic Mass: 219.10479942
• SMILES: c12ccccc1ccnc2Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nccc2c1cccc2
• InChI: InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2
• InChIKey: IZTUINVRJSCOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylisoquinoline
• IUPAC Traditional name: benzylisoquinoline
• Synonyms: Benzylisoquinoline

Database IDs

• CAS Number: 6907-59-1
• PubChem SID: 162220444
• PubChem CID: 23345
• Chemspider ID: 21830
• Wikipedia Title: Benzylisoquinoline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.57029
• LogD (pH = 7.4): 3.7086482
• Log P: 3.71076
• Molar Refractivity: 69.6647 cm^3
• Polarizability: 28.482311 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true