10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

• ChemBase ID: 126091
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C1CNC2CC1c1ccccc1C2
• Canonical SMILES: c1ccc2c(c1)C1CCNC(C2)C1
• InChI: InChI=1S/C12H15N/c1-2-4-12-9(3-1)7-11-8-10(12)5-6-13-11/h1-4,10-11,13H,5-8H2
• InChIKey: NSLKFRGZLUIUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene
• IUPAC Traditional name: benzomorphan
• Synonyms: 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine; or; 10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene; Benzomorphan

Database IDs

• CAS Number: 575-19-9
• PubChem SID: 162220432
• PubChem CID: 182394
• Wikipedia Title: Benzomorphan

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0441922
• LogD (pH = 7.4): -0.39107847
• Log P: 2.1779664
• Molar Refractivity: 54.4588 cm^3
• Polarizability: 21.331566 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true