dimethyl(4-{tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}but-2-yn-1-yl)amine

• ChemBase ID: 127830
• Molecular Formular: C21H19N
• Molecular Mass: 285.38226
• Monoisotopic Mass: 285.15174961
• SMILES: C(#C/C=C\1/c2ccccc2C=Cc2c1cccc2)CN(C)C
• Canonical SMILES: CN(CC#C/C=C/1\c2ccccc2C=Cc2c1cccc2)C
• InChI: InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
• InChIKey: OKCODFSHDQKCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(4-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}but-2-yn-1-yl)amine
• IUPAC Traditional name: intriptyline
• Synonyms: Intriptyline

Database IDs

• CAS Number: 27466-27-9
• PubChem SID: 162222148
• PubChem CID: 71397
• Chemspider ID: 64489
• Unique Ingredient Identifier: GU9MLT8VE0
• Wikipedia Title: Intriptyline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.160071
• LogD (pH = 7.4): 3.9342058
• Log P: 4.798196
• Molar Refractivity: 106.4322 cm^3
• Polarizability: 36.080128 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true