[3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)propyl](methyl)amine

• ChemBase ID: 129690
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: CC1(c2ccccc2C(O1)(CCCNC)c1ccccc1)C
• Canonical SMILES: CNCCCC1(OC(c2c1cccc2)(C)C)c1ccccc1
• InChI: InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
• InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)propyl](methyl)amine
• IUPAC Traditional name: talopram
• Synonyms: Talopram

Database IDs

• CAS Number: 7182-51-6
• PubChem SID: 162223979
• PubChem CID: 23573
• Chemspider ID: 22042
• Unique Ingredient Identifier: 5PY881HC79
• Wikipedia Title: Talopram

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84445745
• LogD (pH = 7.4): 1.1927435
• Log P: 4.07961
• Molar Refractivity: 91.8445 cm^3
• Polarizability: 36.19443 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true